GENERAL INFO
Title:
4_TS1b
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9265
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Fernández, Víctor
Formula:
C 18 H 18 N 3 O 2 Pt 1
Calculation type:
Geometry optimization TS
Method(s):
RM06
Temperature
298.150 298.150 K
Pressure
1.00000 1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
UFF
Solvent
Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1129.60758854
Eh
Zero-point correction
0.326958
Eh
Thermal correction to Energy
0.348564
Eh
Thermal correction to Enthalpy
0.349508
Eh
Thermal correction to Gibbs Free Energy
0.277226
Eh
Sum of electronic and zero-point Energies
-1129.280630
Eh
Sum of electronic and thermal Energies
-1129.259025
Eh
Sum of electronic and thermal Enthalpies
-1129.258080
Eh
Sum of electronic and thermal Free Energies
-1129.330363
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-466.5444
39.9302
44.7803
69.4457
83.6201
91.1092
103.5399
118.7171
146.4443
169.9293
176.7664
193.0489
199.3289
221.6837
230.3613
231.8687
244.9118
252.2149
265.4178
291.8157
311.6257
316.8821
335.5067
339.7717
357.6822
374.4544
426.3196
439.9319
453.9432
464.3186
492.7076
509.0854
535.6030
540.5888
563.0250
582.5709
586.4966
654.7897
658.4612
659.9385
713.1470
735.7734
743.5235
747.7965
769.1059
785.1532
797.0718
803.9552
805.9073
837.9997
876.1940
912.2779
918.1460
924.5771
936.6595
953.7001
1011.4340
1013.3167
1015.5279
1018.3971
1026.6100
1030.5974
1040.1469
1050.4357
1050.5705
1056.8701
1110.5489
1130.7752
1137.2236
1151.6553
1162.1627
1166.2351
1201.3741
1201.9565
1216.9983
1279.7748
1281.9357
1308.7737
1316.9794
1333.6739
1359.4977
1371.4217
1388.7920
1389.9397
1398.7169
1425.1311
1427.8442
1432.0670
1443.4178
1449.5486
1455.8469
1479.9626
1487.0965
1502.4290
1522.7416
1536.3881
1624.6184
1628.6682
1633.6252
1656.7130
1662.6054
1667.1234
3044.1426
3048.7386
3072.8308
3122.4593
3126.0199
3155.3708
3161.1371
3203.1633
3210.5616
3214.1829
3215.1316
3216.6656
3221.1933
3226.9190
3229.5631
3236.3198
3242.7020
3273.1499
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-21.6550
-0.7412
2.6211
21.8256
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-58.6684
-69.2698
-151.8245
-3.0296
-2.0922
3.2192
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1129.60758854
Eh
Zero-point correction
0.326941
Eh
Thermal correction to Energy
0.348548
Eh
Thermal correction to Enthalpy
0.349492
Eh
Thermal correction to Gibbs Free Energy
0.277213
Eh
Sum of electronic and zero-point Energies
-1129.280648
Eh
Sum of electronic and thermal Energies
-1129.259040
Eh
Sum of electronic and thermal Enthalpies
-1129.258096
Eh
Sum of electronic and thermal Free Energies
-1129.330375
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-465.9883
40.0201
44.5719
70.2735
83.5341
90.7953
103.4618
119.3965
146.5528
169.9229
177.3798
192.8867
199.3751
221.6141
230.3369
231.2583
245.1045
251.6432
265.4647
291.8166
310.9965
316.8595
335.2098
339.7238
357.5894
374.4865
426.0843
439.3491
453.9763
464.3059
492.5238
508.6826
535.4531
539.9690
563.0275
582.1773
586.6652
655.1064
658.2014
660.3843
712.8172
735.8480
743.0051
747.8929
769.0566
785.3315
798.1397
803.8289
806.4598
836.6687
876.1486
912.0364
918.4908
924.9116
936.1249
954.8566
1011.4953
1013.2378
1015.4165
1018.4609
1026.5639
1030.2402
1039.5523
1049.9362
1050.6323
1057.0988
1110.5394
1130.6919
1137.7113
1151.5707
1162.2240
1165.5056
1201.7271
1201.8884
1216.1348
1279.6451
1281.9410
1309.1293
1316.8674
1332.9250
1359.4127
1371.3092
1388.7910
1389.9450
1398.7022
1425.4840
1427.9186
1432.2010
1443.2984
1449.5363
1455.6461
1480.0334
1487.1045
1502.4143
1522.6429
1535.6522
1623.4057
1628.6741
1632.7934
1656.7328
1662.4829
1666.7373
3044.0546
3048.7517
3072.9417
3121.9429
3126.0328
3155.3718
3161.2187
3203.2967
3209.3427
3214.0924
3215.1596
3216.6468
3220.8588
3228.1554
3229.5362
3236.9712
3243.0632
3273.0812
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-22.1657
-1.3621
3.8490
22.5386
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-58.4972
-70.7398
-153.7882
-1.9286
-3.0421
3.1770
Report data
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