GENERAL INFO
Title:
bitertanol_RR_CONF92_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205411
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
n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03801222
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03801222
Eh
Zero-point correction
0.397668
Eh
Thermal correction to Energy
0.420639
Eh
Thermal correction to Enthalpy
0.421584
Eh
Thermal correction to Gibbs Free Energy
0.343105
Eh
Sum of electronic and zero-point Energies
-1090.640344
Eh
Sum of electronic and thermal Energies
-1090.617373
Eh
Sum of electronic and thermal Enthalpies
-1090.616429
Eh
Sum of electronic and thermal Free Energies
-1090.694907
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.9610
23.6218
29.0284
55.3887
59.1392
62.7874
65.5462
75.5253
89.0259
127.5670
155.7391
180.9246
196.5875
216.5716
225.7016
238.0658
272.6523
279.0229
289.2122
307.0191
321.7877
326.2246
360.2387
370.7548
389.1263
404.3552
416.7969
429.0451
440.3607
473.6658
504.2912
534.1079
550.5985
561.1828
598.0941
618.3625
630.8558
653.3473
671.3579
694.9414
711.4262
734.4906
736.3741
763.1491
778.7596
810.8837
833.1175
844.4719
854.4722
858.1599
882.6122
910.7125
913.5847
935.7777
940.4237
942.7517
950.5079
966.5439
970.4669
984.3310
993.5451
1008.6419
1008.9447
1010.8057
1018.4960
1022.3819
1037.4111
1046.0336
1060.8358
1067.0469
1075.5995
1100.5005
1104.3048
1139.6573
1148.8502
1180.0974
1196.0813
1204.1517
1208.8122
1216.9955
1219.5357
1235.8290
1244.8061
1258.3570
1265.8555
1292.8319
1298.3929
1303.7853
1326.0434
1340.6434
1346.2717
1357.7405
1365.3973
1382.0529
1398.5513
1401.0865
1414.2972
1427.7545
1430.8872
1436.7577
1470.4357
1474.4700
1477.6159
1482.9727
1486.7524
1496.0588
1503.0760
1513.5064
1516.3070
1534.1524
1544.1577
1602.8779
1619.5727
1636.7571
1644.9549
3014.2547
3018.2560
3024.3551
3046.1569
3073.7872
3078.3499
3081.1617
3086.7376
3090.5422
3096.2801
3130.7138
3159.7901
3165.3339
3173.7024
3176.3736
3178.0730
3181.2376
3188.7704
3192.9991
3217.5083
3247.4078
3260.4657
3833.5423
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03801222
Eh
Energy
Value
Units
HF
-1091.0380122
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03801222
Eh
Energy
Value
Units
HF
-1091.0380122
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.11146185
Eh
Energy
Value
Units
HF
-1091.1114619
Eh
Report data
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