GENERAL INFO
Title:
/Diels_Alder ts-dma9-ma-gp
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/29318
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Sanchez Pladevall, Bruna
Formula:
C20H16O3
Calculation type:
Geometry optimization TS
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
CS
NOp
2
JOB
|
Energies
Energy
Value
Units
SCF Done:
-997.731598694
Eh
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.5097
0.0000
2.6679
6.1217
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-135.4515
-131.4087
-137.7742
0.0000
-15.6676
0.0000
JOB
|
Energies
Energy
Value
Units
SCF Done:
-997.731534465
Eh
Zero-point correction
0.306802
Eh
Thermal correction to Energy
0.324504
Eh
Thermal correction to Enthalpy
0.325448
Eh
Thermal correction to Gibbs Free Energy
0.262948
Eh
Sum of electronic and zero-point Energies
-997.424732
Eh
Sum of electronic and thermal Energies
-997.407030
Eh
Sum of electronic and thermal Enthalpies
-997.406086
Eh
Sum of electronic and thermal Free Energies
-997.468586
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-423.4277
54.9177
76.6150
81.7145
123.3299
132.4196
156.3207
163.9026
182.6475
191.5964
234.9380
250.9476
254.5987
256.2607
276.9372
334.5578
359.4239
367.6342
383.1894
395.6221
416.4470
437.6178
438.0277
484.8472
489.2053
531.5596
560.2422
586.1790
593.4545
603.8774
612.3238
622.4294
632.3860
692.6618
719.7192
745.5838
764.1211
764.8197
770.3355
771.4677
772.0566
803.7921
846.6878
877.0461
884.0966
888.0398
890.2541
893.0415
901.4745
954.9942
969.9899
970.9301
999.4394
1001.0416
1027.6320
1045.9426
1049.1364
1058.2287
1060.1481
1067.5339
1070.6907
1087.2277
1095.4110
1108.7558
1135.0381
1194.3409
1197.8635
1206.0832
1244.2023
1265.3163
1286.3220
1309.1847
1319.8232
1322.5339
1347.9729
1348.2415
1381.2114
1383.4642
1394.3477
1420.6076
1421.9984
1473.8449
1482.4257
1483.6789
1498.1784
1505.5902
1515.5510
1524.3875
1533.6641
1583.4437
1601.6543
1640.4622
1647.4606
1806.0323
1866.2267
3025.2695
3025.4206
3100.8545
3100.9692
3132.7400
3132.8015
3167.6173
3169.5188
3182.0781
3184.2635
3199.7237
3203.2384
3204.3159
3207.3015
3221.2060
3233.5941
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.4540
5.2446
0.0000
5.7903
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-137.6148
-135.0039
-131.3489
14.9515
0.0000
0.0000
Report data
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