GENERAL INFO
Title:
bitertanol_RS_CONF16_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205344
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C20H23N3O2
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - 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
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01083515
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01083515
Eh
Zero-point correction
0.399141
Eh
Thermal correction to Energy
0.421576
Eh
Thermal correction to Enthalpy
0.422520
Eh
Thermal correction to Gibbs Free Energy
0.346000
Eh
Sum of electronic and zero-point Energies
-1090.611694
Eh
Sum of electronic and thermal Energies
-1090.589259
Eh
Sum of electronic and thermal Enthalpies
-1090.588315
Eh
Sum of electronic and thermal Free Energies
-1090.664835
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.5303
31.9089
35.8747
52.0717
62.0501
77.6415
81.6422
92.7491
98.0793
129.7684
175.6699
182.8650
218.0927
230.4808
249.1769
263.0481
287.7427
294.5608
317.3496
328.5457
332.5044
352.3386
366.6734
388.0022
406.6650
415.2228
425.7416
428.8463
444.1982
476.3828
511.7053
532.8540
551.1541
562.7604
591.6514
616.6347
632.5834
653.1277
680.8577
690.6266
711.6357
724.2193
735.8920
776.9115
777.9638
827.0892
835.4505
844.2495
855.8064
856.7136
866.6595
904.4823
918.4147
931.8186
945.2633
949.3688
966.3699
973.2326
976.0948
980.3245
986.3914
1004.0845
1012.8152
1019.7066
1024.4850
1033.5405
1036.0551
1042.7013
1058.9901
1068.5123
1088.2139
1101.8654
1108.2028
1151.8109
1158.3624
1191.5160
1196.2721
1210.1980
1214.2431
1218.1882
1224.9562
1236.5990
1245.1478
1267.8693
1299.0583
1306.4370
1307.4850
1308.9059
1322.0854
1334.3506
1347.1305
1360.3514
1372.2950
1388.1784
1393.4764
1405.7222
1408.9265
1412.4825
1442.6818
1445.1060
1455.6024
1479.1847
1485.0016
1494.5155
1497.4141
1515.5521
1520.3466
1520.9370
1534.8199
1536.7008
1549.2349
1606.5146
1622.1980
1641.8122
1649.8733
2966.9819
3021.1155
3024.9242
3031.2754
3078.4663
3084.0007
3088.3858
3101.6836
3105.3826
3125.3956
3132.8935
3157.7122
3163.2032
3171.5737
3174.0072
3176.5034
3180.2549
3189.1417
3190.6228
3209.5153
3248.5172
3258.6534
3812.8832
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01083515
Eh
Energy
Value
Units
HF
-1091.0108351
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01083515
Eh
Energy
Value
Units
HF
-1091.0108351
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.08567655
Eh
Energy
Value
Units
HF
-1091.0856765
Eh
Report data
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