GENERAL INFO
Title:
bitertanol_RS_CONF14_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205346
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
0.421577
Eh
Thermal correction to Enthalpy
0.422521
Eh
Thermal correction to Gibbs Free Energy
0.345996
Eh
Sum of electronic and zero-point Energies
-1090.611694
Eh
Sum of electronic and thermal Energies
-1090.589258
Eh
Sum of electronic and thermal Enthalpies
-1090.588314
Eh
Sum of electronic and thermal Free Energies
-1090.664839
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.5079
31.8776
35.8154
52.0574
62.0381
77.6538
81.6287
92.7456
98.0569
129.7653
175.6662
182.8714
218.0896
230.4838
249.1643
263.0130
287.7735
294.5478
317.3374
328.5600
332.5115
352.3358
366.6432
388.0212
406.6563
415.2161
425.6849
428.8091
444.1260
476.3824
511.7025
532.8548
551.1483
562.7549
591.6395
616.6333
632.5831
653.1288
680.8684
690.6246
711.6315
724.2152
735.8896
776.9038
777.9615
827.0760
835.4517
844.2377
855.8125
856.7112
866.6731
904.4798
918.3887
931.8164
945.2601
949.3586
966.3704
973.2356
976.0892
980.3270
986.3909
1004.0829
1012.8222
1019.7107
1024.4884
1033.5430
1036.0639
1042.7021
1058.9989
1068.5200
1088.2380
1101.8611
1108.2100
1151.8114
1158.3700
1191.5198
1196.2564
1210.1927
1214.2473
1218.1814
1224.9503
1236.5969
1245.1431
1267.8660
1299.0667
1306.4259
1307.4888
1308.9059
1322.0894
1334.3589
1347.1362
1360.3575
1372.3018
1388.2050
1393.4948
1405.6970
1408.9149
1412.4613
1442.6955
1445.0929
1455.5987
1479.1941
1484.9996
1494.5188
1497.4046
1515.5451
1520.3497
1520.9298
1534.8178
1536.7342
1549.2390
1606.5226
1622.2061
1641.8275
1649.8885
2967.0104
3021.1324
3024.9465
3031.2980
3078.4884
3084.0208
3088.3949
3101.7727
3105.4518
3125.4726
3132.9008
3157.7191
3163.2107
3171.5833
3174.0172
3176.5126
3180.2633
3189.1503
3190.6342
3209.5208
3248.5209
3258.6404
3812.9306
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01083515
Eh
Energy
Value
Units
HF
-1091.0108352
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01083515
Eh
Energy
Value
Units
HF
-1091.0108352
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.08567674
Eh
Energy
Value
Units
HF
-1091.0856767
Eh
Report data
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