GENERAL INFO
Title:
bitertanol_RR_CONF53_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205479
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:
-1091.00924860
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00924860
Eh
Zero-point correction
0.399010
Eh
Thermal correction to Energy
0.421475
Eh
Thermal correction to Enthalpy
0.422419
Eh
Thermal correction to Gibbs Free Energy
0.345152
Eh
Sum of electronic and zero-point Energies
-1090.610239
Eh
Sum of electronic and thermal Energies
-1090.587774
Eh
Sum of electronic and thermal Enthalpies
-1090.586830
Eh
Sum of electronic and thermal Free Energies
-1090.664097
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.3089
27.7166
35.8093
41.3121
54.0162
64.9344
76.8474
81.4508
102.9442
130.9868
169.3666
185.7016
219.1182
232.6331
253.6059
265.1530
277.3923
294.4095
312.5464
314.9380
330.1755
354.4468
382.4789
389.0453
404.9086
415.0862
426.8760
433.7626
471.9375
501.8006
523.2632
544.7535
560.5794
566.5176
607.1748
619.3433
632.8022
654.8833
661.5827
691.8833
711.7746
732.4077
738.5939
752.9438
777.4256
819.4151
828.4323
845.4074
852.9115
857.1171
873.3743
905.4431
918.9454
931.7682
941.9499
950.9019
962.0808
974.5787
977.0716
978.8239
986.6628
1004.8327
1013.3093
1020.7641
1026.1450
1035.1260
1040.3315
1050.3845
1064.9845
1080.8918
1100.3110
1108.5616
1118.7023
1149.7988
1162.5108
1191.8692
1207.7819
1213.5694
1218.2982
1222.2229
1235.4457
1238.7107
1249.7650
1268.4325
1299.1813
1306.8816
1310.4278
1318.1342
1328.7508
1334.9878
1342.0947
1359.1746
1361.4227
1380.1558
1394.9174
1403.6624
1405.6197
1420.1331
1440.6329
1441.7318
1468.9880
1479.1906
1483.7230
1494.7201
1496.4722
1510.8659
1515.2957
1519.9371
1526.6995
1531.6996
1547.8916
1606.6836
1622.2245
1641.9363
1649.6889
2974.3379
3020.6703
3021.5867
3028.6391
3070.6676
3076.0440
3081.6467
3085.3611
3097.7704
3126.8822
3141.7660
3158.3277
3163.6166
3172.6438
3175.7613
3177.0057
3180.6406
3189.7711
3194.8076
3201.5053
3248.8737
3273.3708
3668.0915
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00924860
Eh
Energy
Value
Units
HF
-1091.0092486
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00924860
Eh
Energy
Value
Units
HF
-1091.0092486
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.08434738
Eh
Energy
Value
Units
HF
-1091.0843474
Eh
Report data
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