Cũng tiến hành tối ưu tất cả các cấu trúc trung gian (IS) có thể có, tính năng lượng xem cấu trúc náo bền hơn. Kết quả thu được một cấu trúc trung gian có kiểu liên kết là H2N - OH - O bền hơn cả, tuy nhiên cấu trúc này cũng có một số đồng phân không gian, trong luận văn, chúng tôi đưa ra cấu trúc bền nhất của H2N - Oh - O (ISI)
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2139 1.02574 1.46321
20 -206.80656 1.84445 1.02141 1.02573 1.46390
21 -206.80656 1.85752 1.02142 1.02554 1.46417
22 -206.80656 1.89149 1.02144 1.02569 1.46434
23 -206.80656 1.89460 1.02146 1.02565 1.46445
24 -206.80656 1.91507 1.02145 1.02567 1.46449
……………………………………………………………………………………………………………………………………………………………..
A4 D1 D2 D3
1 89.95012 110.05842 91.66961 -33.54503
2 89.59324 110.08371 93.08089 -34.94197
3 89.13294 110.23925 94.68297 -36.33007
4 88.47164 110.11182 96.11697 -37.75995
5 87.69304 109.89484 97.56410 -39.27046
6 86.85810 109.63506 99.06141 -40.86608
7 85.98756 109.34680 100.61088 -42.53004
8 85.09463 109.04456 102.22342 -44.26783
9 84.19457 108.73673 103.89988 -46.07905
10 83.30096 108.42854 105.63240 -47.95578
11 82.42168 108.12463 107.40746 -49.88429
12 81.56506 107.82972 109.20565 -51.84774
13 80.74323 107.54781 110.99762 -53.82324
14 79.96914 107.28287 112.73992 -55.77711
15 79.26917 107.04126 114.36537 -57.66390
16 78.66931 106.80219 115.78774 -59.44526
17 78.24510 106.57421 117.04520 -61.43470
18 78.08087 106.37406 118.10644 -63.90695
19 78.05727 106.18292 118.86664 -66.20619
20 78.07835 106.07502 119.43960 -67.83261
21 78.06842 106.14371 119.63410 -68.12650
22 78.04580 106.02702 119.73119 -68.59406
23 78.07900 106.03335 119.70612 -68.55177
24 78.05016 106.00774 119.84998 -68.93179
----------------------------------------------------------------------
TOTAL NUMBER OF GRADIENT CALCULATIONS: 69
TOTAL NUMBER OF POINTS: 23
AVERAGE NUMBER OF GRADIENT CALCULATIONS: 3.00000
----------------------------------------------------------------------
IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
------------------------------------------------------------------------
I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE.
-- GOETHE
Job cpu time: 0 days 1 hours 49 minutes 44.0 seconds.
File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 11 Scr= 1
Normal termination of Gaussian 98.
I.4.4. Với TS2 - IRC forward
********************************************
Gaussian 98: x86-Win32-G98RevA.3 2-Sep-1998
03-Jul-2004
********************************************
%chk=C:\G98W\Pu_NH3+O2_NH2OH\TS5a\irc_reverse_TS5a-b3lyp
%save
----------------------------------------------------------------------
# rb3lyp/6-31++g** scrf=(solvent=Water,a0=3.230000) irc(maxpoint=200,c
alcfc,maxcycle=100,reverse)
----------------------------------------------------------------------
chay IRC tu TS- truoc no
------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
N
H 1 B1
Lê Minh Thành Luận văn thạc sĩ khoa học Hoá học
84
H 1 B2 2 A1
O 1 B3 2 A2 3 D1 0
H 1 B4 2 A3 3 D2 0
O 5 B5 1 A4 2 D3 0
Variables:
B1 1.02198
B2 1.02449
B3 1.42095
B4 2.06339
B5 1.38534
A1 106.56753
A2 102.51592
A3 124.7768
A4 89.95012
D1 110.05842
D2 91.66961
D3 -33.54503
IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
# OF POINTS ALONG THE PATH = 33
# OF STEPS = 4
Minimum found on this side of the potential
----------------------------------------------------------------------
SUMMARY OF REACTION PATH FOLLOWING:
(Int. Coord: Angstroms, and Degrees)
----------------------------------------------------------------------
ENERGY RX.COORD B1 B2 B3
1 -206.87612 -3.27516 1.01999 1.02099 1.36129
2 -206.87610 -3.19226 1.02010 1.02100 1.36006
3 -206.87602 -3.09385 1.02022 1.02094 1.35871
4 -206.87588 -2.99402 1.02016 1.02070 1.35812
5 -206.87565 -2.89407 1.02021 1.02056 1.35810
6 -206.87533 -2.79411 1.02029 1.02046 1.35845
7 -206.87493 -2.69418 1.02041 1.02035 1.35909
8 -206.87443 -2.59425 1.02055 1.02032 1.35989
9 -206.87386 -2.49435 1.02075 1.02029 1.36085
10 -206.87316 -2.39458 1.02092 1.02039 1.36196
11 -206.87235 -2.29493 1.02114 1.02052 1.36333
12 -206.87136 -2.19535 1.02133 1.02075 1.36495
13 -206.87011 -2.09569 1.02152 1.02102 1.36683
14 -206.86853 -1.99591 1.02166 1.02133 1.36892
15 -206.86654 -1.89604 1.02179 1.02165 1.37118
16 -206.86410 -1.79611 1.02188 1.02196 1.37357
17 -206.86118 -1.69616 1.02195 1.02225 1.37605
18 -206.85778 -1.59620 1.02200 1.02254 1.37862
19 -206.85387 -1.49622 1.02204 1.02280 1.38124
20 -206.84948 -1.39624 1.02206 1.02304 1.38391
21 -206.84461 -1.29627 1.02208 1.02325 1.38661
22 -206.83930 -1.19632 1.02208 1.02342 1.38931
23 -206.83357 -1.09639 1.02207 1.02356 1.39200
24 -206.82748 -0.99647 1.02206 1.02365 1.39463
25 -206.82113 -0.89656 1.02204 1.02371 1.39718
26 -206.81470 -0.79662 1.02200 1.02374 1.39964
27 -206.80846 -0.69667 1.02197 1.02376 1.40202
28 -206.80272 -0.59671 1.02193 1.02378 1.40435
29 -206.79778 -0.49674 1.02188 1.02380 1.40666
30 -206.79381 -0.39677 1.02184 1.02384 1.40900
31 -206.79091 -0.29681 1.02178 1.02388 1.41143
32 -206.78904 -0.19685 1.02184 1.02407 1.41416
33 -206.78809 -0.09756 1.02195 1.02431 1.41775
34 -206.78789 0.00000 1.02198 1.02449 1.42095
…………………………………………………………………………………………………………………………………………………………………….
A4 D1 D2 D3
1 53.18512 121.92477 81.77773 29.68845
2 52.52927 122.10334 82.40293 27.10135
3 52.26437 122.44542 82.93936 24.22321
4 52.38756 122.70637 83.13717 21.95361
5 52.66042 122.84042 83.15391 19.96801
6 53.01854 122.86903 83.04921 18.14712
7 53.45435 122.82528 82.87546 16.40775
8 53.96916 122.65529 82.59829 14.74612
9 54.61795 122.39147 82.27133 13.08809
10 55.51655 121.99009 81.88537 11.35594
11 56.75755 121.49298 81.52916 9.46574
12 58.36648 120.89077 81.21754 7.45546
13 60.28503 120.25748 81.01911 5.35916
Lê Minh Thành Luận văn thạc sĩ khoa học Hoá học
85
14 62.41881 119.62188 80.93438 3.24637
15 64.68250 119.01372 80.96309 1.14569
16 67.02579 118.43203 81.08081 -0.92563
17 69.41749 117.87866 81.27426 -2.96953
18 71.83711 117.35061 81.53103 -4.99173
19 74.26525 116.84561 81.84352 -7.00008
20 76.67785 116.36125 82.20679 -9.00060
21 79.03970 115.89620 82.61954 -10.99624
22 81.29952 115.45038 83.08377 -12.98441
23 83.39300 115.02492 83.60335 -14.95492
24 85.25683 114.62114 84.18111 -16.89114
25 86.84747 114.23915 84.81696 -18.77632
26 88.15183 113.87664 85.50791 -20.60073
27 89.18162 113.52875 86.24951 -22.36396
28 89.96050 113.18855 87.03662 -24.07197
29 90.50874 112.84740 87.86435 -25.73426
30 90.84472 112.49369 88.72413 -27.35742
31 90.96158 112.11121 89.60465 -28.94800
32 90.89714 111.65084 90.46990 -30.53545
33 90.47878 110.80011 91.00069 -32.07547
34 89.95012 110.05842 91.66961 -33.54503
----------------------------------------------------------------------
TOTAL NUMBER OF GRADIENT CALCULATIONS: 74
TOTAL NUMBER OF POINTS: 33
AVERAGE NUMBER OF GRADIENT CALCULATIONS: 2.24242
----------------------------------------------------------------------
IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
------------------------------------------------------------------------
DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE
Job cpu time: 0 days 1 hours 52 minutes 50.0 seconds.
File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 11 Scr= 1
Normal termination of Gaussian 98.
II. Phản ứng HNO + +2HO → NO
+ + H2O2
II.1. Cỏc kết quả tối ưu TS phản ứng 2.
II.1.1. Tối ưu TS1.
********************************************
Gaussian 98: x86-Win32-G98RevA.3 2-Sep-1998
23-Sep-2004
********************************************
%chk=C:\G98W\Pu_HNO+HO2+\TS3\B3LYP\opt.
%save
----------------------------------------------------------------------
# ub3lyp/6-31g scrf=(solvent=Water,a0=3.25000,dipole)
opt(TS,calcfc,noeigentest,maxcycle=100) volume test
----------------------------------------------------------------------
Recommended a0 for SCRF calculation = 3.17 angstrom ( 6.00 bohr)
Final structure in terms of initial Z-matrix:
N
O,1,B1
O,1,B2,2,A1
O,3,B3,1,A2,2,D1,0
H,1,B4,2,A3,3,D2,0
H,4,B5,3,A4,1,D3,0
Variables:
B1=1.17789694
B2=1.56238582
B3=1.53509384
B4=1.05193084
B5=1.46224705
A1=116.88544651
A2=107.99432883
A3=130.442592
A4=43.68729132
D1=-8.50858169
D2=171.22631789
D3=-120.28507925
………………….
THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS
VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES
Lê Minh Thành Luận văn thạc sĩ khoa học Hoá học
86
THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE,
FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM
CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION
OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS
TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS,
AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED.
-- BERTRAND RUSSELL
Job cpu time: 0 days 0 hours 4 minutes 24.0 seconds.
File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 6 Scr= 1
Normal termination of Gaussian 98.
II.1.2. Tối ưu TS2.
********************************************
Gaussian 98: x86-Win32-G98RevA.3 2-Sep-1998
19-Sep-2004
********************************************
%chk=C:\G98W\Pu_HNO+HO2+\TS2\B3LYP\qst2
%save
----------------------------------------------------------------------
# rb3lyp/6-31++G** opt(TS,RCFC,noeigentest,maxcycle=100) volume
scrf=(solvent=Water,a0=3.10000,dipole) guess=read geom=allcheck test
----------------------------------------------------------------------
Redundant internal coordinates taken from checkpointfile:
C:\G98W\Pu_HNO+HO2+\TS2\B3LYP\qst2.chk
Charge = 1 Multiplicity = 1
N,0,-1.1678678345,0.2424677826,-0.1458664724
O,0,-1.6748863583,-0.1189183138,0.8277528909
O,0,0.695083944,0.2259382347,-0.6114654101
O,0,1.7656411779,-0.2685204459,0.0913232699
H,0,-0.6937597788,-0.3691763662,-0.9969165401
H,0,2.5821245111,-0.036093913,-0.442904158
Recover connectivity data from disk.
Cartesian force constants read from checkpoint file:
C:\G98W\Pu_HNO+HO2+\TS2\B3LYP\qst2.chk
……………………..
Recommended a0 for SCRF calculation = 3.28 angstrom ( 6.20 bohr)
Test job not archived.
1|1|UNPC-UNK|FTS|RB3LYP|6-31G|H2N1O3(1+)|PCUSER|19-Sep-2004|0||# RB3LY
P/6-31G OPT(TS,RCFC,NOEIGENTEST,MAXCYCLE=100) SCRF=(SOLVENT=WATER,A0=3
.10000) GUESS=READ GEOM=ALLCHECK VOLUME TEST||Toa do IS gia dinh thu 2
||1,1|N,-1.1889009833,0.2512342906,-0.1523715878|O,-1.7761202484,-0.13
19436083,0.7742157646|O,0.7293114173,0.2047319035,-0.5413335672|O,1.84
66133456,-0.2373131629,0.0870702213|H,-0.6991401513,-0.3803350525,-0.9
620785843|H,2.6230109187,-0.0621060403,-0.5309396515||Version=x86-Win3
2-G98RevA.3|Dielectric=78.39|A0=3.1|HF=-280.905928|RMSD=5.997e-009|RMS
F=9.128e-006|Dipole=0.6006356,-0.2951265,-1.0350288|PG=C01 [X(H2N1O3)]
||@
BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL
YOU GET THERE -- JOSH BILLINGS
Job cpu time: 0 days 0 hours 34 minutes 36.0 seconds.
File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 6 Scr= 1
Normal termination of Gaussian 98.
II.2. Cỏc kết quả chạy IRC phản ứng 2.
II.2.1. Với TS2- reverse
********************************************
Gaussian 98: x86-Win32-G98RevA.3 2-Sep-1998
24-Sep-2004
********************************************
%chk=C:\G98W\Pu_HNO+HO2+\TS3\B3LYP\freq
%save
----------------------------------------------------------------------
# ub3lyp/6-31g guess=read geom=check irc(RCFC,maxpoint=100,maxcycle=10
0,reverse,restart) volume test
----------------------------------------------------------------------
IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
Berny reaction coordinate optimization.
Restoring state from the checkpoint file "C:\G98W\Pu_HNO+HO2+\TS3\B3LYP\freq.chk ".
Title: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Lê Minh Thành Luận văn thạc sĩ khoa học Hoá học
87
Route: # UB3LYP/6-31G GUESS=READ GEOM=CHECK IRC(RCFC,MAXPOINT=100,MAX
CYCLE=100,REVERSE) VOLUME TEST
Number of steps in this run= 100 maximum allowed number of steps= 100.
Search for a local minimum.
Pt 13 Step number 70 out of a maximum of 100
………………………………………………………………………………………………………………………………………………...
SUMMARY OF REACTION PATH FOLLOWING:
(Int. Coord: Angstroms, and Degrees)
----------------------------------------------------------------------
ENERGY RX.COORD X1 Y1 Z1
1 -280.87685 -1.19244 -1.00247 -0.05399 -0.16809
2 -280.87430 -1.09248 -0.99866 -0.05597 -0.16864
3 -280.87162 -0.99252 -0.99513 -0.05788 -0.16914
4 -280.86883 -0.89256 -0.99184 -0.05970 -0.16958
5 -280.86599 -0.79258 -0.98877 -0.06142 -0.16998
6 -280.86317 -0.69261 -0.98590 -0.06306 -0.17035
7 -280.86043 -0.59262 -0.98321 -0.06460 -0.17069
8 -280.85788 -0.49264 -0.98069 -0.06605 -0.17103
9 -280.85561 -0.39265 -0.97835 -0.06741 -0.17137
10 -280.85373 -0.29266 -0.97618 -0.06871 -0.17171
11 -280.85238 -0.19283 -0.97442 -0.07000 -0.17229
12 -280.85166 -0.09561 -0.97328 -0.07161 -0.17204
13 -280.86367 0.00000 -0.97185 -0.07293 -0.17148
X2 Y2 Z2 X3 Y3
1 -0.98813 -0.06304 1.00992 0.49601 -0.06823
2 -0.98841 -0.06239 1.00968 0.48896 -0.07003
3 -0.98871 -0.06177 1.00949 0.48230 -0.07180
4 -0.98903 -0.06121 1.00932 0.47602 -0.07351
5 -0.98935 -0.06068 1.00918 0.47009 -0.07516
6 -0.98969 -0.06020 1.00905 0.46449 -0.07676
7 -0.99002 -0.05977 1.00893 0.45919 -0.07834
8 -0.99034 -0.05939 1.00881 0.45417 -0.07991
9 -0.99064 -0.05906 1.00868 0.44940 -0.08150
10 -0.99090 -0.05878 1.00853 0.44486 -0.08315
11 -0.99105 -0.05856 1.00834 0.44051 -0.08496
12 -0.99072 -0.05837 1.00720 0.43650 -0.08715
13 -0.99056 -0.05818 1.00618 0.43269 -0.08917
Z3 X4 Y4 Z4 X5
1 -0.84210 1.47657 0.11289 0.23288 -1.76163
2 -0.84394 1.47881 0.11457 0.23416 -1.75847
3 -0.84572 1.48083 0.11627 0.23513 -1.75569
4 -0.84743 1.48263 0.11799 0.23582 -1.75327
5 -0.84903 1.48422 0.11972 0.23623 -1.75117
6 -0.85050 1.48562 0.12146 0.23637 -1.74938
7 -0.85183 1.48684 0.12321 0.23627 -1.74788
8 -0.85300 1.48790 0.12498 0.23594 -1.74667
9 -0.85400 1.48882 0.12676 0.23540 -1.74568
10 -0.85481 1.48966 0.12858 0.23468 -1.74544
11 -0.85540 1.49050 0.13049 0.23383 -1.74392
12 -0.85549 1.49176 0.13260 0.23311 -1.74766
13 -0.85563 1.49260 0.13457 0.23205 -1.75278
Y5 Z5 X6 Y6 Z6
1 -0.32529 -0.83113 0.72306 0.76372 -1.36377
2 -0.31343 -0.83571 0.74768 0.77105 -1.33870
3 -0.30220 -0.83965 0.77423 0.77759 -1.31199
4 -0.29163 -0.84301 0.80229 0.78301 -1.28370
5 -0.28166 -0.84586 0.83158 0.78747 -1.25414
6 -0.27225 -0.84828 0.86187 0.79106 -1.22353
7 -0.26333 -0.85033 0.89297 0.79397 -1.19207
8 -0.25479 -0.85206 0.92473 0.79642 -1.15994
9 -0.24642 -0.85344 0.95700 0.79869 -1.12728
10 -0.23787 -0.85498 0.98949 0.80106 -1.09422
11 -0.22795 -0.85475 1.02160 0.80391 -1.06075
12 -0.21134 -0.85900 1.04793 0.80802 -1.02884
13 -0.19938 -0.86482 1.07796 0.81214 -0.99561
----------------------------------------------------------------------
TOTAL NUMBER OF GRADIENT CALCULATIONS: 28
TOTAL NUMBER OF POINTS: 12
AVERAGE NUMBER OF GRADIENT CALCULATIONS: 2.33333
----------------------------------------------------------------------
IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
------------------------------------------------------------------------
Job cpu time: 0 days 0 hours 34 minutes 47.0 seconds.
II.2.2. Với TS2- forward
Lê Minh Thành Luận văn thạc sĩ khoa học Hoá học
88
********************************************
Gaussian 98: x86-Win32-G98RevA.3 2-Sep-1998
24-Sep-2004
********************************************
%chk=C:\G98W\Pu_HNO+HO2+\TS3\B3LYP\freq
%save
----------------------------------------------------------------------
# ub3lyp/6-31g guess=read geom=check irc(RCFC,maxpoint=100,maxcycle=10
0,forward) volume test
----------------------------------------------------------------------
chay IRC tu TS- truoc
---------------------
Redundant internal coordinates taken from checkpointfile:
C:\G98W\Pu_HNO+HO2+\TS3\B3LYP\freq.chk
Charge = 1 Multiplicity = 1
N,0,-0.9718513873,-0.0729303558,-0.1714802558
O,0,-0.9905641383,-0.0581794678,1.006175657
O,0,0.4326872236,-0.0891682275,-0.8556272281
O,0,1.4925992747,0.1345676454,0.2320500161
H,0,-1.7527815158,-0.1993823101,-0.8648174986
H,0,1.0779623475,0.8121352004,-0.9956082711
Recover connectivity data from disk.
IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
Berny reaction coordinate optimization.
Cartesian force constants read from checkpoint file:
C:\G98W\Pu_HNO+HO2+\TS3\B3LYP\freq.chk
SUMMARY OF REACTION PATH FOLLOWING:
(Int. Coord: Angstroms, and Degrees)
----------------------------------------------------------------------
ENERGY RX.COORD X1 Y1 Z1
1 -280.86367 0.00000 -0.97185 -0.07293 -0.17148
2 -280.85254 0.09895 -0.97002 -0.07349 -0.17222
3 -280.85450 0.19852 -0.96813 -0.07388 -0.17295
4 -280.85760 0.29851 -0.96622 -0.07436 -0.17319
5 -280.86187 0.39851 -0.96447 -0.07485 -0.17342
6 -280.86728 0.49851 -0.96281 -0.07534 -0.17363
7 -280.87375 0.59851 -0.96124 -0.07580 -0.17385
8 -280.88111 0.69851 -0.95967 -0.07626 -0.17407
9 -280.88912 0.79850 -0.95808 -0.07670 -0.17429
10 -280.89754 0.89850 -0.95643 -0.07714 -0.17451
11 -280.90607 0.99850 -0.95471 -0.07759 -0.17474
12 -280.91444 1.09850 -0.95290 -0.07805 -0.17497
13 -280.92243 1.19849 -0.95094 -0.07853 -0.17521
14 -280.92984 1.29847 -0.94878 -0.07903 -0.17544
15 -280.93658 1.39845 -0.94638 -0.07957 -0.17567
16 -280.94261 1.49843 -0.94368 -0.08016 -0.17590
17 -280.94793 1.59841 -0.94063 -0.08080 -0.17611
18 -280.95256 1.69839 -0.93717 -0.08150 -0.17629
19 -280.95651 1.79836 -0.93320 -0.08229 -0.17644
20 -280.95981 1.89830 -0.92862 -0.08319 -0.17653
21 -280.96250 1.99821 -0.92328 -0.08424 -0.17655
……………………………………………………………………………………………………………………………………………………………
Y5 Z5 X6 Y6 Z6
1 -0.19938 -0.86482 1.07796 0.81214 -0.99561
2 -0.19969 -0.86166 1.11589 0.81483 -0.96258
3 -0.20204 -0.85865 1.15331 0.81745 -0.93134
4 -0.20284 -0.85891 1.19061 0.82060 -0.89892
5 -0.20282 -0.85899 1.22762 0.82391 -0.86603
6 -0.20245 -0.85903 1.26438 0.82718 -0.83275
7 -0.20181 -0.85903 1.30080 0.83024 -0.79897
8 -0.20116 -0.85904 1.33704 0.83311 -0.76498
9 -0.20050 -0.85902 1.37313 0.83582 -0.73085
10 -0.19983 -0.85900 1.40920 0.83858 -0.69675
11 -0.19916 -0.85898 1.44538 0.84162 -0.66291
12 -0.19850 -0.85896 1.48180 0.84516 -0.62949
13 -0.19784 -0.85894 1.51866 0.84962 -0.59687
14 -0.19720 -0.85894 1.55608 0.85535 -0.56541
15 -0.19658 -0.85896 1.59410 0.86249 -0.53537
16 -0.19601 -0.85902 1.63260 0.87091 -0.50687
17 -0.19551 -0.85916 1.67128 0.88004 -0.47966
18 -0.19513 -0.85940 1.70975 0.88910 -0.45336
19 -0.19492 -0.85980 1.74759 0.89729 -0.42767
20 -0.19496 -0.86040 1.78435 0.90388 -0.40252
21 -0.19538 -0.86128 1.81945 0.90825 -0.37822
----------------------------------------------------------------------
Lê Minh Thành Luận văn thạc sĩ khoa học Hoá học
89
TOTAL NUMBER OF GRADIENT CALCULATIONS: 38
TOTAL NUMBER OF POINTS: 20
AVERAGE NUMBER OF GRADIENT CALCULATIONS: 1.90000
----------------------------------------------------------------------
IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
------------------------------------------------------------------------
Job cpu time: 0 days 1 hours 13 minutes 21.0 seconds.
III. Phản ứng HNO + H2O2 → HONO + H2O
III.1. Kết quả Scan IS1
Gaussian 98: x86-Win32-G98RevA.3 2-Sep-1998
13-Oct-2004
********************************************
%chk=C:\G98W\scan-TS1-2lk-H---N+N---O
%save
-------------------------------------------------------------------
# rhf/6-31g Scan scrf=(solvent=Water,a0=3.60000) nosymm volume test
-------------------------------------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
N
O 1 B1
H 1 B2 2 A1
O 1 B3 2 A2 3 D1 0
O 1 B4 2 A3 3 D2 0
H 5 B5 1 A4 2 D3 0
H 4 B6 2 A5 3 D4 0
Variables:
B1 1.28097
B2 1.03244
B3 1.80945Scan 20 0.05
B4 2.53374
B5 0.98706
B6 2.1449 Scan 20 -0.05
A1 119.33547
A2 115.77733
A3 133.23536
A4 112.35158
A5 47.63033
D1 103.55735
D2 65.5628
D3 158.99605
D4 -67.21247
Scan the potential surface.
Variable Value No. Steps Step-Size
-------- ----------- --------- ---------
3 1.809454 20 0.0500
6 2.144895 20 -0.0500
A total of 441 points will be computed.
…………………………………………………………………………………………………………………………………………………
Scan completed.
Summary of the potential surface scan:
N B3 B6 SCF
---- --------- --------- -----------
1 1.8095 2.1449 -280.36867
2 1.8595 2.1449 -280.36498
3 1.9095 2.1449 -280.36018
4 1.9595 2.1449 -280.35443
5 2.0095 2.1449 -280.34786
6 2.0595 2.1449 -280.34063
7 2.1095 2.1449 -280.33288
8 2.1595 2.1449 -280.32476
9 2.2095 2.1449 -280.31642
10 2.2595 2.1449 -280.30801
11 2.3095 2.1449 -280.29965
12 2.3595 2.1449 -280.29146
13 2.4095 2.1449 -280.28348
14 2.4595 2.1449 -280.27572
15 2.5095 2.1449 -280.26813
Lê Minh Thành Luận văn thạc sĩ khoa học Hoá học
90
16 2.5595 2.1449 -280.26066
17 2.6095 2.1449 -280.25322
18 2.6595 2.1449 -280.24576
19 2.7095 2.1449 -280.23824
20 2.7595 2.1449 -280.23062
21 2.8095 2.1449 -280.22290
22 1.8095 2.0949 -280.36901
23 1.8595 2.0949 -280.36540
24 1.9095 2.0949 -280.36074
25 1.9595 2.0949 -280.35514
26 2.0095 2.0949 -280.34873
27 2.0595 2.0949 -280.34164
28 2.1095 2.0949 -280.33402
29 2.1595 2.0949 -280.32601
30 2.2095 2.0949 -280.31777
31 2.2595 2.0949 -280.30946
32 2.3095 2.0949 -280.30120
33 2.3595 2.0949 -280.29309
34 2.4095 2.0949 -280.28520
35 2.4595 2.0949 -280.27750
36 2.5095 2.0949 -280.26997
37 2.5595 2.0949 -280.26253
38 2.6095 2.0949 -280.25513
39 2.6595 2.0949 -280.24770
40 2.7095 2.0949 -280.24021
41 2.7595 2.0949 -280.23265
42 2.8095 2.0949 -280.22499
………………………………………………………….
400 1.8095 1.1949 -280.29099
401 1.8595 1.1949 -280.30659
402 1.9095 1.1949 -280.31887
403 1.9595 1.1949 -280.32864
404 2.0095 1.1949 -280.33646
405 2.0595 1.1949 -280.34273
406 2.1095 1.1949 -280.34773
407 2.1595 1.1949 -280.35164
408 2.2095 1.1949 -280.35461
409 2.2595 1.1949 -280.35673
410 2.3095 1.1949 -280.35810
411 2.3595 1.1949 -280.35876
412 2.4095 1.1949 -280.35880
413 2.4595 1.1949 -280.35824
414 2.5095 1.1949 -280.35714
415 2.5595 1.1949 -280.35554
416 2.6095 1.1949 -280.35348
417 2.6595 1.1949 -280.35099
418 2.7095 1.1949 -280.34811
419 2.7595 1.1949 -280.34486
420 2.8095 1.1949 -280.34127
421 1.8095 1.1449 -280.29076
422 1.8595 1.1449 -280.30726
423 1.9095 1.1449 -280.32058
424 1.9595 1.1449 -280.33143
425 2.0095 1.1449 -280.34029
426 2.0595 1.1449 -280.34751
427 2.1095 1.1449 -280.35334
428 2.1595 1.1449 -280.35796
429 2.2095 1.1449 -280.36152
430 2.2595 1.1449 -280.36413
431 2.3095 1.1449 -280.36588
432 2.3595 1.1449 -280.36687
433 2.4095 1.1449 -280.36715
434 2.4595 1.1449 -280.36679
435 2.5095 1.1449 -280.36585
436 2.5595 1.1449 -280.36438
437 2.6095 1.1449 -280.36242
438 2.6595 1.1449 -280.36002
439 2.7095 1.1449 -280.35720
440 2.7595 1.1449 -280.35401
441 2.8095 1.1449 -280.35047
---- --------- --------- -----------
In the beginning there was nothing, which exploded.
Job cpu time: 0 days 0 hours 22 minutes 35.0 seconds.
File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 13 Scr= 1
Normal termination of Gaussian 98.
Lê Minh Thành Luận văn thạc sĩ khoa học Hoá học
91
III.2. Cỏc kết quả tối ưu cỏc TS
III.2.1. Tối ưu TS1
********************************************
Gaussian 98: x86-Win32-G98RevA.3 2-Sep-1998
28-Sep-2004
********************************************
%chk=C:\G98W\Pu_HNO+H2O2\TS3\B3LYP\opt
%save
----------------------------------------------------------------------
# rb3lyp/6-31++G*** opt(TS,calcfc,noeigentest,maxcycle=100)
scrf=(solvent=Water,a0=3.50000,dipole) volume test
----------------------------------------------------------------------
Recommended a0 for SCRF calculation = 3.26 angstrom ( 6.17 bohr)
Test job not archived.
1|1|UNPC-UNK|FTS|RB3LYP|6-31G|H3N1O3|PCUSER|28-Sep-2004|0||# RB3LYP/6-
31G OPT(TS,CALCFC,NOEIGENTEST,MAXCYCLE=100) SCRF=(SOLVENT=WATER,A0=3.5
0000) VOLUME TEST||Toa do chat dang TRANS||0,1|N,0.0536824886,0.632349
1262,0.7643049774|O,0.0913031413,0.5635185281,2.0140668154|H,0.9439444
296,0.6944022823,0.2466584076|O,0.3132365415,-0.2496116306,-1.75335061
25|O,-0.4277278999,-0.9831918727,-0.6819794765|H,-0.4002787145,0.02155
4981,-2.3771230996|H,-0.7339373987,0.2118786553,0.1504360393||Version=
x86-Win32-G98RevA.3|Dielectric=78.39|A0=3.5|HF=-281.8954067|RMSD=5.978
e-009|RMSF=2.422e-005|Dipole=-0.2121825,1.098765,-0.621287|PG=C01 [X(H
3N1O3)]||@
What some people mistake for the high cost
of living is really the cost of living high.
-- Doug Larson
Job cpu time: 0 days 0 hours 4 minutes 48.0 seconds.
File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 6 Scr= 1
Normal termination of Gaussian 98.
III.2.2. Tối ưu TS2
********************************************
Gaussian 98: x86-Win32-G98RevA.3 2-Sep-1998
01-Sep-2004
********************************************
%chk=C:\G98W\Pu_NH2OH+O2\TS10\B3LYP\opt
%save
----------------------------------------------------------------------
# rb3lyp/6-31++g** scrf=(solvent=Water,a0=3.280000,dipole)
opt(TS,noeigentest,maxcycle=100) volume
----------------------------------------------------------------------
Recommended a0 for SCRF calculation = 3.31 angstrom ( 6.26 bohr)
Final structure in terms of initial Z-matrix:
N
O,1,B1
H,1,B2,2,A1
H,1,B3,2,A2,3,D1,0
H,2,B4,1,A3,3,D2,0
O,1,B5,2,A4,3,D3,0
O,6,B6,1,A5,2,D4,0
Variables:
B1=1.54298517
B2=1.02037156
B3=2.79510173
B4=1.31568967
B5=1.43898083
B6=1.51951102
A1=112.01324823
A2=134.16055672
A3=46.22173775
A4=115.1335302
A5=105.89389069
D1=-169.60768024
D2=-122.27448012
D3=-123.90130259
D4=-98.14272582
………………………………………………………………………………………….
REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION.
Lê Minh Thành Luận văn thạc sĩ khoa học Hoá học
92
Job cpu time: 0 days 0 hours 11 minutes 11.0 seconds.
File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 6 Scr= 1
Normal termination of Gaussian 98.
III.2.3. Tối ưu TS3
********************************************
Gaussian 98: x86-Win32-G98RevA.3 2-Sep-1998
02-Oct-2004
********************************************
%chk=C:\G98W\Pu_HNO+H2O2\TS13\B3LYP\opt
%save
----------------------------------------------------------------------
# rb3lyp/6-31++g*** guess=read geom=allcheck volume test
scrf=(solvent=Water,a0=3.5,dipole)opt(TS,calcfc,noeigentest,maxcycle=100)
----------------------------------------------------------------------
Title Card Required
-------------------
Redundant internal coordinates taken from checkpointfile:
C:\G98W\Pu_HNO+H2O2\TS13\B3LYP\opt.chk
Charge = 0 Multiplicity = 1
N,0,-0.6949731865,0.5662538933,-0.4489599367
O,0,-0.6004210742,0.3730243824,0.8071848192
O,0,0.5135275772,0.4773191939,-1.1262060617
H,0,-1.4831913869,0.1813842767,-0.9809254743
O,0,0.744097456,-1.1055952699,0.7945054851
H,0,0.9702569682,-0.2356352512,-0.4456543349
H,0,0.1201150517,-1.8675127298,0.765425425
Recover connectivity data from disk.
………………………………………………………………………………………………………………………………………………………………………….
Recommended a0 for SCRF calculation = 3.17 angstrom ( 5.99 bohr)
Test job not archived.
1|1|UNPC-UNK|FTS|RB3LYP|6-31G|H3N1O3|PCUSER|02-Oct-2004|0||# RB3LYP/6-
31G GUESS=READ GEOM=ALLCHECK SCRF=(SOLVENT=WATER,A0=3.50000) OPT(TS,NO
EIGENTEST,MAXCYCLE=100) VOLUME TEST||Title Card Required||0,1|N,-0.700
9058651,0.5585311764,-0.4468760975|O,-0.5932539596,0.3663274758,0.8077
67882|O,0.5130045516,0.4974181298,-1.12540909|H,-1.4863847793,0.166303
3076,-0.9780433936|O,0.7453154206,-1.1121995912,0.794507075|H,0.966782
1685,-0.2274998808,-0.4709097983|H,0.1054155648,-1.8608897767,0.762158
9382||Version=x86-Win32-G98RevA.3|Dielectric=78.39|A0=3.5|HF=-281.9136
415|RMSD=5.229e-009|RMSF=4.947e-005|Dipole=-1.3717495,-0.5981455,-0.79
4357|PG=C01 [X(H3N1O3)]||@
Other things may change us, but we start and end with family.
-- Anthony Brandt
Job cpu time: 0 days 0 hours 11 minutes 20.0 seconds.
File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 6 Scr= 1
Normal termination of Gaussian 98.
III.2.4. Với TS4
********************************************
Gaussian 98: x86-Win32-G98RevA.3 2-Sep-1998
16-Aug-2004
********************************************
%chk=C:\G98W\Pu_NH2OH+O2\TS4a\optTS3-b3lyp-lan2
%save
----------------------------------------------------------------------
# rb3lyp/6-31++g** opt(TS,calcfc,noeigentest,maxcycle=100)
scrf=(solvent=Water,a0=3.360000,dipole) volume test
----------------------------------------------------------------------
Recommended a0 for SCRF calculation = 3.19 angstrom ( 6.02 bohr)
Final structure in terms of initial Z-matrix:
N
O,1,B1
O,1,B2,2,A1
H,1,B3,2,A2,3,D1,0
O,1,B4,2,A3,3,D2,0
H,1,B5,2,A4,3,D3,0
H,5,B6,1,A5,2,D4,0
Variables:
B1=1.30023965
B2=1.30022474
B3=2.40186634
B4=3.40532021
Lê Minh Thành Luận văn thạc sĩ khoa học Hoá học
93
B5=4.01596062
B6=0.98382932
A1=114.95281815
A2=122.5149378
A3=122.55997824
A4=134.5320745
A5=122.35301892
D1=179.99375399
D2=-179.96769721
D3=-179.9417216
D4=-0.0789653
………………………………………………………………………………………………………………………..
A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST
TIME HE BITES OFF MORE THAN HE CAN CHEW.
Job cpu time: 0 days 0 hours 14 minutes 8.0 seconds.
File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 6 Scr= 1
Normal termination of Gaussian 98.
III.3. Cỏc kết quả tớnh tần số
III.3.1 Tớnh tần số TS1.
********************************************
Gaussian 98: x86-Win32-G98RevA.3 2-Sep-1998
13-Oct-2004
********************************************
%chk=C:\G98W\Pu_HNO+H2O2\TS3\B3LYP\freq
%save
----------------------------------------------------------------------
# rb3lyp/6-31++G** geom=allcheck guess=read scrf=(solvent=Water,a0=3.2
50000,dipole) freq test
----------------------------------------------------------------------
1/10=4,29=7,30=1,38=1,46=1/1,3;
2//2;
3/5=1,6=6,7=1111,11=2,25=1,30=1/1,2,3;
4/5=1,7=1/1;
5/5=2,40=1,42=-5,53=1,56=3250/2;
8/6=4,11=11,23=2/1;
11/6=1,8=1,9=11,15=111,16=11,44=1/1,2,10;
10/6=1,44=1/2;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1,44=1/1,2,3,16;
1/10=4,30=1,46=1/3;
99//99;
----------------------
Toa do chat dang TRANS
----------------------
Redundant internal coordinates taken from checkpointfile:
C:\G98W\Pu_HNO+H2O2\TS3\B3LYP\freq.chk
Charge = 0 Multiplicity = 1
N,0,0.0536824886,0.6323491262,0.7643049774
O,0,0.0913031413,0.5635185281,2.0140668154
H,0,0.9439444296,0.6944022823,0.2466584076
O,0,0.3132365415,-0.2496116306,-1.7533506125
O,0,-0.4277278999,-0.9831918727,-0.6819794765
H,0,-0.4002787145,0.021554981,-2.3771230996
H,0,-0.7339373987,0.2118786553,0.1504360393
Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
…………………………………………………………………….
****** 1 imaginary frequencies (negative Signs) ******
Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
Raman scattering activities (A**4/AMU), Raman depolarization ratios,
reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
1 2 3
?A ?A ?A
Frequencies -- -882.8470 225.3108 242.8090
Red. masses -- 1.0530 8.0837 4.3472
Frc consts -- 0.4836 0.2418 0.1510
IR Inten -- 99.2874 3.6790 22.5115
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Lê Minh Thành Luận văn thạc sĩ khoa học Hoá học
94
Atom AN X Y Z X Y Z X Y Z
1 7 0.03 0.03 -0.02 -0.28 -0.10 0.00 0.00 -0.02 0.29
2 8 0.00 0.00 0.00 -0.22 0.16 0.03 0.15 0.08 -0.23
3 1 0.19 0.08 0.08 -0.47 -0.20 -0.02 0.06 -0.37 0.70
4 8 0.00 0.01 0.00 0.50 0.15 0.00 0.01 0.03 -0.15
5 8 0.01 -0.01 -0.03 -0.01 -0.21 -0.04 -0.18 -0.08 0.08
6 1 -0.02 -0.01 0.01 0.26 0.22 0.16 0.14 0.05 -0.23
7 1 -0.59 -0.40 0.66 -0.17 -0.28 -0.01 0.00 0.11 0.21
……………………………………………………………………………………………………………………………………………
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 7 and mass 14.00307
Atom 2 has atomic number 8 and mass 15.99491
Atom 3 has atomic number 1 and mass 1.00783
Atom 4 has atomic number 8 and mass 15.99491
Atom 5 has atomic number 8 and mass 15.99491
Atom 6 has atomic number 1 and mass 1.00783
Atom 7 has atomic number 1 and mass 1.00783
Molecular mass: 65.01129 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
EIGENVALUES -- 67.56672 544.25919 597.48297
X 0.99992 -0.00516 0.01141
Y 0.00493 0.99979 0.01969
Z -0.01151 -0.01963 0.99974
THIS MOLECULE IS AN ASYMMETRIC TOP.
ROTATIONAL SYMMETRY NUMBER 1.
ROTATIONAL TEMPERATURES (KELVIN) 1.28189 0.15914 0.14496
ROTATIONAL CONSTANTS (GHZ) 26.71050 3.31596 3.02057
1 IMAGINARY FREQUENCIES IGNORED.
Zero-point vibrational energy 111617.7 (Joules/Mol)
26.67727 (Kcal/Mol)
WARNING-- EXPLICIT CONSIDERATION OF 5 DEGREES OF FREEDOM AS
VIBRATIONS MAY CAUSE SIGNIFICANT ERROR
VIBRATIONAL TEMPERATURES: 324.17 349.35 429.20 749.71 823.18
(KELVIN) 1061.08 1164.84 1878.89 1908.85 2011.44
2347.78 3792.16 4859.22 5149.02
Zero-point correction= 0.042513 (Hartree/Particle)
Thermal correction to Energy= 0.047377
Thermal correction to Enthalpy= 0.048321
Thermal correction to Gibbs Free Energy= 0.015153
Sum of electronic and zero-point Energies= -281.965469
Sum of electronic and thermal Energies= -281.960605
Sum of electronic and thermal Enthalpies= -281.959661
Sum of electronic and thermal Free Energies= -281.992828
E (Thermal) CV S
KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN
TOTAL 29.730 15.340 69.807
ELECTRONIC 0.000 0.000 0.000
TRANSLATIONAL 0.889 2.981 38.435
ROTATIONAL 0.889 2.981 24.600
VIBRATIONAL 27.952 9.378 6.773
VIBRATION 1 0.650 1.802 1.916
VIBRATION 2 0.659 1.775 1.782
VIBRATION 3 0.691 1.677 1.426
VIBRATION 4 0.876 1.203 0.607
VIBRATION 5 0.928 1.092 0.500
…………………………………………………………………….
"WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?"
"THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT.
"I DON'T MUCH CARE WHERE -- ", SAID ALICE.
"THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT.
-- LEWIS CARROLL
Job cpu time: 0 days 0 hours 46 minutes 2.0 seconds.
File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 6 Scr= 1
Normal termination of Gaussian 98.
III.3.2 Tớnh tần số TS2.
********************************************
Gaussian 98: x86-Win32-G98RevA.3 2-Sep-1998
13-Oct-2004
********************************************
%chk=C:\G98W\Pu_HNO+H2O2\TS10\B3LYP\freq++
Lê Minh Thành Luận văn thạc sĩ khoa học Hoá học
95
%save
--------------------------------------------------------------------
# rb3lyp/6-31++g** scrf=(solvent=Water,a0=3.310000,dipole) freq test
--------------------------------------------------------------------
--------------
Tinh tan so TS
--------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
N
O 1 B1
H 1 B2 2 A1
H 1 B3 2 A2 3 D1 0
H 2 B4 1 A3 3 D2 0
O 1 B5 2 A4 3 D3 0
O 6 B6 1 A5 2 D4 0
Variables:
B1 1.54299
B2 1.02037
B3 2.7951
B4 1.31569
B5 1.43898
B6 1.51951
A1 112.01325
A2 134.16056
A3 46.22174
A4 115.13353
A5 105.89389
D1 -169.60768
D2 -122.27448
D3 -123.9013
D4 -98.14273
……………………………………………………………………………………………………………………………………………………
****** 1 imaginary frequencies (negative Signs) ******
Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
Raman scattering activities (A**4/AMU), Raman depolarization ratios,
reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
1 2 3
?A ?A ?A
Frequencies -- -1725.1932 215.2199 413.7238
Red. masses -- 1.0908 6.3909 5.7986
Frc consts -- 1.9128 0.1744 0.5848
IR Inten -- 1055.1691 4.5760 0.5603
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 7 0.05 0.05 0.00 0.03 -0.21 0.04 0.13 -0.06 0.15
2 8 0.02 -0.01 0.03 -0.29 0.21 -0.04 0.31 0.13 -0.09
3 1 -0.03 0.05 -0.12 0.23 -0.23 0.41 0.21 -0.12 0.54
4 1 -0.01 0.00 0.01 0.14 0.44 -0.02 -0.09 0.24 -0.23
5 1 -0.75 -0.46 -0.46 -0.17 -0.26 -0.22 0.32 -0.28 -0.17
6 8 -0.01 0.00 0.00 -0.05 -0.21 -0.08 -0.24 -0.14 -0.16
7 8 0.00 0.00 0.00 0.30 0.19 0.08 -0.21 0.07 0.10
………………………………………………………………………………………………………………………………………….
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 7 and mass 14.00307
Atom 2 has atomic number 8 and mass 15.99491
Atom 3 has atomic number 1 and mass 1.00783
Atom 4 has atomic number 1 and mass 1.00783
Atom 5 has atomic number 1 and mass 1.00783
Atom 6 has atomic number 8 and mass 15.99491
Atom 7 has atomic number 8 and mass 15.99491
Molecular mass: 65.01129 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
EIGENVALUES -- 84.20646 397.73080 428.83599
X 0.99998 -0.00562 -0.00019
Y 0.00562 0.99894 0.04562
Z -0.00007 -0.04562 0.99896
THIS MOLECULE IS AN ASYMMETRIC TOP.
ROTATIONAL SYMMETRY NUMBER 1.
ROTATIONAL TEMPERATURES (KELVIN) 1.02858 0.21777 0.20197
Lê Minh Thành Luận văn thạc sĩ khoa học Hoá học
96
ROTATIONAL CONSTANTS (GHZ) 21.43234 4.53759 4.20846
1 IMAGINARY FREQUENCIES IGNORED.
Zero-point vibrational energy 107238.6 (Joules/Mol)
25.63064 (Kcal/Mol)
WARNING-- EXPLICIT CONSIDERATION OF 5 DEGREES OF FREEDOM AS
VIBRATIONS MAY CAUSE SIGNIFICANT ERROR
VIBRATIONAL TEMPERATURES: 309.65 595.25 669.01 736.49 860.97
(KELVIN) 949.22 1132.24 1304.60 1549.03 1885.52
1948.67 3717.94 5049.47 5087.46
Zero-point correction= 0.040845 (Hartree/Particle)
Thermal correction to Energy= 0.045451
Thermal correction to Enthalpy= 0.046395
Thermal correction to Gibbs Free Energy= 0.013997
Sum of electronic and zero-point Energies= -281.919360
Sum of electronic and thermal Energies= -281.914754
Sum of electronic and thermal Enthalpies= -281.913810
Sum of electronic and thermal Free Energies= -281.946208
E (Thermal) CV S
KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN
TOTAL 28.521 15.446 68.186
ELECTRONIC 0.000 0.000 0.000
TRANSLATIONAL 0.889 2.981 38.435
ROTATIONAL 0.889 2.981 24.178
VIBRATIONAL 26.743 9.485 5.574
VIBRATION 1 0.645 1.818 1.999
VIBRATION 2 0.777 1.440 0.914
VIBRATION 3 0.822 1.328 0.752
VIBRATION 4 0.867 1.224 0.629
VIBRATION 5 0.956 1.035 0.452
……………………………………………………………………………………………………………………………………………………………..
COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE
Job cpu time: 0 days 0 hours 47 minutes 18.0 seconds.
File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 6 Scr= 1
Normal termination of Gaussian 98.
III.3.3. Tớnh tần số TS3.
********************************************
Gaussian 98: x86-Win32-G98RevA.3 2-Sep-1998
13-Oct-2004
********************************************
%chk=C:\G98W\TS13\freq++
%save
-------------------------------------------------------------------
# rb3lyp/6-31++g** scrf=(dipole,solvent=Water,a0=3.50000) freq test
-------------------------------------------------------------------
--------------
Tinh tan so TS
--------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
N 0 -0.70091 0.55853 -0.44688
O 0 -0.59325 0.36633 0.80777
O 0 0.513 0.49742 -1.12541
H 0 -1.48638 0.1663 -0.97804
O 0 0.74532 -1.1122 0.79451
H 0 0.96678 -0.2275 -0.47091
H 0 0.10542 -1.86089 0.76216
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 31 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
……………………………………………………………………………………………………………………………………………………………
****** 1 imaginary frequencies (negative Signs) ******
Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
Raman scattering activities (A**4/AMU), Raman depolarization ratios,
reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
1 2 3
?A ?A ?A
Frequencies -- -601.6312 334.5092 475.4786
Red. masses -- 2.3782 4.1562 3.3632
Lê Minh Thành Luận văn thạc sĩ khoa học Hoá học
97
Frc consts -- 0.5072 0.2740 0.4480
IR Inten -- 286.7773 271.4484 15.1482
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 7 -0.02 0.03 0.02 0.05 -0.02 0.03 0.12 -0.04 0.20
2 8 0.15 -0.11 0.00 0.13 -0.05 -0.03 -0.15 0.03 -0.18
3 8 -0.14 -0.07 -0.04 0.18 0.00 -0.01 -0.03 0.07 -0.13
4 1 0.41 -0.19 0.22 0.54 -0.19 0.24 0.59 -0.20 0.40
5 8 0.01 0.17 0.02 -0.39 0.06 -0.01 0.05 -0.08 0.13
6 1 -0.61 -0.39 -0.18 0.37 0.21 0.15 -0.03 0.00 -0.11
7 1 0.13 0.27 -0.05 -0.45 -0.02 0.03 -0.16 0.49 -0.01
……………………………………………………………………………………………………………………….
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 7 and mass 14.00307
Atom 2 has atomic number 8 and mass 15.99491
Atom 3 has atomic number 8 and mass 15.99491
Atom 4 has atomic number 1 and mass 1.00783
Atom 5 has atomic number 8 and mass 15.99491
Atom 6 has atomic number 1 and mass 1.00783
Atom 7 has atomic number 1 and mass 1.00783
Molecular mass: 65.01129 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
EIGENVALUES -- 147.16432 253.35102 370.16354
X 0.99942 -0.03402 0.00326
Y 0.03393 0.99914 0.02393
Z -0.00407 -0.02381 0.99971
THIS MOLECULE IS AN ASYMMETRIC TOP.
ROTATIONAL SYMMETRY NUMBER 1.
ROTATIONAL TEMPERATURES (KELVIN) 0.58855 0.34187 0.23399
ROTATIONAL CONSTANTS (GHZ) 12.26344 7.12348 4.87552
1 IMAGINARY FREQUENCIES IGNORED.
Zero-point vibrational energy 112781.1 (Joules/Mol)
26.95533 (Kcal/Mol)
WARNING-- EXPLICIT CONSIDERATION OF 3 DEGREES OF FREEDOM AS
VIBRATIONS MAY CAUSE SIGNIFICANT ERROR
VIBRATIONAL TEMPERATURES: 481.28 684.10 869.32 962.92 1036.76
(KELVIN) 1191.29 1420.45 1504.81 1779.86 1871.53
2020.50 3201.49 4909.47 5194.97
Zero-point correction= 0.042956 (Hartree/Particle)
Thermal correction to Energy= 0.046972
Thermal correction to Enthalpy= 0.047916
Thermal correction to Gibbs Free Energy= 0.016535
Sum of electronic and zero-point Energies= -281.995203
Sum of electronic and thermal Energies= -281.991187
Sum of electronic and thermal Enthalpies= -281.990243
Sum of electronic and thermal Free Energies= -282.021624
E (Thermal) CV S
KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN
TOTAL 29.475 13.341 66.046
ELECTRONIC 0.000 0.000 0.000
TRANSLATIONAL 0.889 2.981 38.435
ROTATIONAL 0.889 2.981 24.138
VIBRATIONAL 27.698 7.379 3.473
VIBRATION 1 0.716 1.607 1.238
VIBRATION 2 0.832 1.304 0.722
VIBRATION 3 0.963 1.023 0.442
………………………………………………………………………………………………………………………………………………………………………..
We're simply so accustomed to the marvels of everyday thought
that we never wonder about it.
-- Marvin Minsky in "Why people think computers are smart"
Job cpu time: 0 days 0 hours 13 minutes 23.0 seconds.
File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1
Normal termination of Gaussian 98.
III.3.4. Tớnh tần số TS4.
********************************************
Gaussian 98: x86-Win32-G98RevA.3 2-Sep-1998
13-Oct-2004
Lê Minh Thành Luận văn thạc sĩ khoa học Hoá học
98
********************************************
------------------------------------------------------------------
# rb3lyp/6-31++g** scrf=(dipole,solvent=Water,a0=3.5000) freq test
------------------------------------------------------------------
1/10=4,30=1,38=1,46=1/1,3;
2/17=6,18=5/2;
3/5=1,6=6,7=1111,11=2,25=1,30=1/1,2,3;
4/7=1/1;
5/5=2,38=4,40=1,42=-5,53=1,56=3500/2;
8/6=4,11=11,23=2/1;
11/6=1,8=1,9=11,15=111,16=11,44=1/1,2,10;
10/6=1,44=1/2;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1,44=1/1,2,3,16;
1/10=4,30=1,46=1/3;
99//99;
--------------
Tinh tan so TS
--------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
N
O 1 B1
O 1 B2 2 A1
O 1 B3 2 A2 3 D1 0
H 1 B4 2 A3 3 D2 0
H 4 B5 1 A4 2 D3 0
H 4 B6 1 A5 2 D4 0
Variables:
B1 1.34115
B2 1.23289
B3 2.34048
B4 1.44002
B5 0.96914
B6 1.10344
A1 120.7095
A2 74.27108
A3 96.36191
A4 137.11932
A5 58.96357
D1 178.12532
D2 179.18656
D3 106.11723
D4 1.048
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
………………………………………………………………………………………………………………………………………
****** 1 imaginary frequencies (negative Signs) ******
Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
Raman scattering activities (A**4/AMU), Raman depolarization ratios,
reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
1 2 3
?A ?A ?A
Frequencies -- -1275.0218 361.8184 389.2299
Red. masses -- 1.0883 3.0082 4.7460
Frc consts -- 1.0424 0.2320 0.4236
IR Inten -- 9.6899 81.3286 558.5633
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 7 -0.03 -0.05 0.00 0.01 -0.01 0.33 0.10 0.06 -0.02
2 8 0.04 0.01 0.00 0.00 -0.01 -0.03 0.11 0.16 0.00
3 8 -0.01 0.02 0.00 -0.01 0.01 -0.19 0.23 -0.15 0.00
4 8 -0.01 0.01 0.00 -0.04 0.00 -0.04 -0.35 -0.05 0.03
5 1 0.73 -0.14 0.00 0.06 -0.04 0.42 -0.50 0.01 0.03
6 1 -0.04 -0.07 0.01 0.49 0.08 -0.64 -0.18 -0.15 -0.24
7 1 -0.63 0.22 0.01 0.07 0.02 -0.09 -0.60 0.12 0.06
…………………………………………………………………………………………………………………………………….
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 7 and mass 14.00307
Atom 2 has atomic number 8 and mass 15.99491
Atom 3 has atomic number 8 and mass 15.99491
Atom 4 has atomic number 8 and mass 15.99491
Lê Minh Thành Luận văn thạc sĩ khoa học Hoá học
99
Atom 5 has atomic number 1 and mass 1.00783
Atom 6 has atomic number 1 and mass 1.00783
Atom 7 has atomic number 1 and mass 1.00783
Molecular mass: 65.01129 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
EIGENVALUES -- 91.24509 405.06002 493.71290
X 0.99983 -0.01464 0.01150
Y 0.01479 0.99981 -0.01275
Z -0.01131 0.01292 0.99985
THIS MOLECULE IS AN ASYMMETRIC TOP.
ROTATIONAL SYMMETRY NUMBER 1.
ROTATIONAL TEMPERATURES (KELVIN) 0.94924 0.21383 0.17543
ROTATIONAL CONSTANTS (GHZ) 19.77905 4.45549 3.65545
1 IMAGINARY FREQUENCIES IGNORED.
Zero-point vibrational energy 105079.7 (Joules/Mol)
25.11466 (Kcal/Mol)
WARNING-- EXPLICIT CONSIDERATION OF 4 DEGREES OF FREEDOM AS
VIBRATIONS MAY CAUSE SIGNIFICANT ERROR
VIBRATIONAL TEMPERATURES: 520.57 560.01 623.82 762.81 1006.06
(KELVIN) 1089.74 1546.68 1630.10 1857.84 1938.56
2209.96 2715.61 3319.29 5495.16
Zero-point correction= 0.040023 (Hartree/Particle)
Thermal correction to Energy= 0.044285
Thermal correction to Enthalpy= 0.045229
Thermal correction to Gibbs Free Energy= 0.013328
Sum of electronic and zero-point Energies= -282.080435
Sum of electronic and thermal Energies= -282.076173
Sum of electronic and thermal Enthalpies= -282.075229
Sum of electronic and thermal Free Energies= -282.107129
E (Thermal) CV S
KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN
TOTAL 27.789 14.062 67.140
ELECTRONIC 0.000 0.000 0.000
TRANSLATIONAL 0.889 2.981 38.435
ROTATIONAL 0.889 2.981 24.416
VIBRATIONAL 26.012 8.100 4.290
VIBRATION 1 0.736 1.551 1.114
VIBRATION 2 0.757 1.493 1.003
VIBRATION 3 0.794 1.397 0.847
VIBRATION 4 0.885 1.183 0.587
………………………………………………………………………………………………………………………………………………………..
I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY
SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT
THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS
CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME
TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE
AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED
THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT
PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM!
BEHOLD! THE OLD BOY BEAMED UPON ME.
Job cpu time: 0 days 0 hours 12 minutes 29.0 seconds.
File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 6 Scr= 1
Normal termination of Gaussian 98.
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