GENERAL INFO
Title:
azaconazole_CONF16_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205523
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C12H11Cl2N3O2
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:
-1699.27998515
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27998515
Eh
Zero-point correction
0.222025
Eh
Thermal correction to Energy
0.238241
Eh
Thermal correction to Enthalpy
0.239185
Eh
Thermal correction to Gibbs Free Energy
0.175566
Eh
Sum of electronic and zero-point Energies
-1699.057960
Eh
Sum of electronic and thermal Energies
-1699.041744
Eh
Sum of electronic and thermal Enthalpies
-1699.040800
Eh
Sum of electronic and thermal Free Energies
-1699.104420
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.2936
31.4605
48.1352
74.1449
85.1297
97.7351
137.4348
165.6874
170.4138
176.0625
202.8571
268.2113
286.1593
313.4313
339.0907
362.6411
402.7055
409.7134
463.0779
504.3747
523.0805
566.4974
626.9202
665.4426
681.4223
692.2197
700.6666
735.7978
743.6245
772.3401
811.0380
839.2313
869.3327
880.8014
884.9566
887.0415
903.9120
944.0475
958.9965
988.0228
1003.6422
1018.9701
1024.3257
1036.6509
1056.1117
1085.7017
1116.6743
1144.1680
1150.5460
1161.6493
1179.7339
1197.4598
1225.5373
1232.5592
1239.5912
1253.7459
1285.1654
1285.8747
1307.2374
1337.6562
1369.1941
1378.6959
1382.1109
1391.9398
1406.9867
1467.4980
1477.8740
1490.9591
1507.2597
1516.7200
1534.7555
1591.4923
1618.4040
3041.1441
3056.0731
3102.6784
3107.2273
3134.2773
3168.9362
3201.5565
3211.8006
3215.5477
3248.5595
3257.9413
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27998515
Eh
Energy
Value
Units
HF
-1699.2799851
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27998515
Eh
Energy
Value
Units
HF
-1699.2799851
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.34434150
Eh
Energy
Value
Units
HF
-1699.3443415
Eh
Report data
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