GENERAL INFO
Title:
TS3-H2O_gas
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/1916
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Fernández, Víctor
Formula:
C 38 H 44 N 1 O 2 Si 1
Calculation type:
Single point Structure
Method(s):
ONIOM M062X UFF
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
1 1 1 1 1 1
QM/MM section
JOB
|
Energies
Energy
Value
Units
SCF Done:
-983.303119139
Eh
low model
6.549733005426
Eh
high model
-983.303119139170
Eh
low real
6.630995083571
Eh
Oniom : Extrapolated energy
-983.221857061025
Eh
Zero-point correction
0.753395
Eh
Thermal correction to Energy
0.789515
Eh
Thermal correction to Enthalpy
0.790459
Eh
Thermal correction to Gibbs Free Energy
0.684901
Eh
Sum of electronic and zero-point Energies
-982.468462
Eh
Sum of electronic and thermal Energies
-982.432342
Eh
Sum of electronic and thermal Enthalpies
-982.431398
Eh
Sum of electronic and thermal Free Energies
-982.536956
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1336.6017
8.8691
14.0263
23.1223
31.6736
50.1722
61.1478
66.5443
72.2449
76.8979
87.1576
94.2411
95.8034
106.8500
116.8585
128.6698
142.9660
148.4778
169.4853
179.2606
184.7969
191.4823
208.3723
218.6417
220.4278
237.6121
239.1501
244.7954
257.6760
275.8805
284.8944
289.0086
301.9746
305.7379
307.2169
312.3028
340.1750
351.4311
359.6358
361.9072
378.3840
382.5165
401.8436
411.3198
415.8367
418.7334
438.1872
439.6010
447.9400
454.4409
462.2723
477.8678
494.4508
505.5605
519.0539
532.9211
539.4387
556.7945
573.8101
601.7107
621.9490
623.6750
630.0533
640.7835
656.8387
662.7748
685.2537
695.5728
719.0398
727.8596
737.2875
744.6810
760.8100
773.0784
774.1825
778.7413
785.7716
795.3173
808.7472
823.7478
829.1529
836.1290
840.6011
849.9670
855.1650
867.8058
879.4925
880.2265
884.9176
900.3605
903.8849
920.3152
923.2939
929.0500
934.3103
944.1670
949.9678
952.6229
956.2327
972.9030
978.4050
981.2825
984.8235
991.1306
993.0438
1006.6882
1008.6372
1019.0060
1023.6703
1028.2987
1033.9035
1038.2988
1045.1082
1051.2159
1053.8276
1064.2221
1065.4894
1068.9570
1072.6924
1083.9875
1095.0673
1112.6099
1116.1384
1123.4037
1127.5205
1131.8397
1139.7503
1154.0206
1155.6501
1162.1543
1169.3676
1180.1766
1196.0518
1196.8540
1197.2426
1205.6521
1207.7966
1212.3007
1221.0567
1224.4736
1242.2905
1244.4480
1250.5718
1256.0920
1262.9122
1283.0213
1306.9997
1312.5130
1316.8938
1320.2012
1337.0752
1347.9198
1355.2554
1359.3031
1378.2788
1380.5475
1383.7798
1394.7170
1400.9340
1404.4935
1408.5955
1411.1675
1413.3118
1425.8674
1426.1549
1427.7424
1428.9745
1431.7504
1432.9676
1433.6308
1436.1610
1452.2008
1455.4676
1457.7000
1460.7977
1466.5041
1483.2435
1491.6480
1500.5711
1520.0266
1522.1921
1528.3006
1533.2523
1539.5446
1541.9648
1552.1130
1565.2940
1574.6365
1590.8709
1605.9734
1648.8512
1651.9814
1662.5647
1679.4606
1685.6979
1686.1139
1716.6381
1734.2187
1748.0947
1764.1697
1802.5885
1840.6612
1848.0075
1871.1909
1878.6295
1916.0431
1931.5243
1991.2832
2008.5078
2827.8899
2829.5962
2839.0601
2939.6312
2940.9519
2941.8790
2942.7233
2945.5983
2965.7568
2966.6600
3034.4879
3035.1411
3036.0682
3036.3777
3037.2661
3037.5961
3039.0487
3041.4798
3045.3652
3049.8535
3067.2180
3076.6258
3088.9234
3099.6265
3105.1426
3127.9581
3133.9249
3145.6675
3147.3610
3161.7578
3162.3543
3169.9857
3201.2060
3216.4133
3222.3551
3226.7266
3230.3205
3231.2870
3232.7127
3240.4620
3241.0781
3255.9176
3262.8900
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4669
0.3577
-1.1066
1.2532
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-94.9906
-128.6157
-102.8377
3.7362
8.2144
2.3503
Report data
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