GENERAL INFO
Title:
bitertanol_RS_CONF8_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205285
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:
-1091.04107057
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.04107057
Eh
Zero-point correction
0.398060
Eh
Thermal correction to Energy
0.420872
Eh
Thermal correction to Enthalpy
0.421816
Eh
Thermal correction to Gibbs Free Energy
0.342545
Eh
Sum of electronic and zero-point Energies
-1090.643011
Eh
Sum of electronic and thermal Energies
-1090.620199
Eh
Sum of electronic and thermal Enthalpies
-1090.619254
Eh
Sum of electronic and thermal Free Energies
-1090.698525
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.2761
18.0323
30.9006
34.3849
54.5944
60.8042
65.6417
69.9167
89.3239
136.8975
160.7221
179.0163
217.9515
230.0269
254.3575
261.3800
284.6163
288.7896
307.6504
316.9106
325.5101
339.3177
353.1555
373.8990
393.1014
407.2192
415.1144
424.0489
435.2079
469.0549
512.5068
543.4889
554.7511
558.8424
585.6496
630.2290
650.5634
663.5236
687.7867
693.5152
710.0306
734.0584
757.3101
767.0313
778.1250
817.6051
824.0592
848.1698
856.6564
873.8811
880.1718
890.7538
901.1691
934.5896
943.4088
946.1608
949.2264
961.8080
972.7399
978.4351
983.8059
992.8364
1009.0444
1009.9057
1017.9259
1033.5884
1039.6398
1039.7020
1052.4161
1062.3026
1075.9208
1102.2215
1113.9731
1140.6137
1148.0653
1179.5736
1193.9150
1203.9921
1208.1771
1210.4908
1221.3327
1234.8343
1241.9343
1261.1623
1284.8000
1295.0189
1296.2468
1303.7883
1325.7452
1340.2921
1346.9707
1355.4274
1375.6928
1392.2400
1399.3109
1402.4402
1411.1237
1425.7603
1433.5799
1437.2543
1474.3516
1475.7800
1478.2370
1479.8555
1485.0925
1501.0274
1506.8177
1514.7280
1516.8404
1524.9074
1543.2395
1602.9782
1619.5515
1636.3164
1644.3734
3016.1661
3019.1667
3026.2414
3063.4743
3076.9886
3079.1087
3083.0063
3085.4669
3099.2552
3106.7630
3117.8051
3159.7744
3164.8209
3172.2818
3175.3108
3177.9927
3181.0824
3188.7564
3191.7695
3205.4254
3248.4408
3275.5407
3792.2963
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.04107057
Eh
Energy
Value
Units
HF
-1091.0410706
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.04107057
Eh
Energy
Value
Units
HF
-1091.0410706
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.11449143
Eh
Energy
Value
Units
HF
-1091.1144914
Eh
Report data
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