GENERAL INFO
Title:
bitertanol_RR_CONF55_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205380
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
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03147552
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03147552
Eh
Zero-point correction
0.398429
Eh
Thermal correction to Energy
0.421088
Eh
Thermal correction to Enthalpy
0.422032
Eh
Thermal correction to Gibbs Free Energy
0.344097
Eh
Sum of electronic and zero-point Energies
-1090.633047
Eh
Sum of electronic and thermal Energies
-1090.610388
Eh
Sum of electronic and thermal Enthalpies
-1090.609444
Eh
Sum of electronic and thermal Free Energies
-1090.687379
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.4275
24.6413
36.1659
50.9496
55.3090
66.7592
71.4270
80.6701
86.9801
132.4878
172.1166
188.5467
228.8558
240.6895
254.4589
266.6167
271.3014
292.6079
304.2937
318.9393
325.9654
346.4125
367.5121
377.9928
396.3236
399.3211
415.7520
425.0417
428.1164
475.6070
512.0118
529.6603
547.9797
560.7301
610.4730
618.8183
630.7643
652.8139
670.1765
694.1952
711.3140
731.6385
734.1771
760.6619
779.4284
811.9231
827.5406
841.8358
851.3150
860.6807
887.2419
912.5298
914.7933
915.5391
937.4009
947.5287
948.1056
965.3243
974.1340
984.8577
997.0325
1008.6380
1011.5647
1011.9285
1017.8590
1029.2045
1036.6833
1038.6932
1062.5666
1073.3515
1101.0076
1105.6207
1122.9957
1128.3570
1147.9780
1179.4455
1188.4394
1202.1232
1208.3959
1216.6783
1226.6701
1244.3070
1252.4710
1257.3089
1287.4199
1293.5362
1299.0893
1303.4652
1322.6972
1334.3453
1342.0090
1356.3429
1362.6535
1396.5690
1400.1679
1403.4611
1412.6641
1426.9652
1432.4899
1435.2362
1470.6992
1473.7538
1474.9237
1476.0539
1481.1277
1495.7005
1498.7789
1508.2995
1515.6266
1538.8049
1543.3397
1602.1705
1618.4410
1635.7003
1642.8485
3020.5006
3024.8917
3030.5794
3044.1598
3082.2619
3085.0470
3089.8247
3099.4021
3100.3051
3103.6597
3120.0331
3164.6625
3169.8756
3177.6313
3180.4545
3183.2991
3185.9643
3192.9752
3195.7390
3213.3477
3262.9116
3270.0703
3798.8589
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03147552
Eh
Energy
Value
Units
HF
-1091.0314755
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03147552
Eh
Energy
Value
Units
HF
-1091.0314755
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.10468048
Eh
Energy
Value
Units
HF
-1091.1046805
Eh
Report data
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