GENERAL INFO
Title:
azaconazole_CONF10_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205529
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:
-1699.27984319
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27984319
Eh
Zero-point correction
0.221816
Eh
Thermal correction to Energy
0.238060
Eh
Thermal correction to Enthalpy
0.239004
Eh
Thermal correction to Gibbs Free Energy
0.173879
Eh
Sum of electronic and zero-point Energies
-1699.058027
Eh
Sum of electronic and thermal Energies
-1699.041784
Eh
Sum of electronic and thermal Enthalpies
-1699.040839
Eh
Sum of electronic and thermal Free Energies
-1699.105965
Eh
IR spectrum
Selected frequency:
.... select ....
Base
4.3388
32.2959
43.0612
70.1533
83.7915
99.2808
150.5245
169.4928
174.9978
186.1911
201.5702
274.4577
288.3683
315.3898
338.0946
354.9533
402.2728
409.7509
459.8399
500.7316
517.7023
564.7828
625.4661
659.2650
665.9884
680.8658
692.1483
736.7464
742.0335
771.0192
805.6811
838.9320
869.6754
881.4462
888.9213
903.5975
904.7575
944.0490
959.9848
986.3564
1002.5944
1019.6820
1025.2555
1038.0271
1050.6958
1087.2932
1117.7505
1137.6141
1143.7295
1162.7662
1172.3678
1190.5225
1226.2724
1231.6390
1242.3427
1255.1039
1285.6337
1286.9055
1307.5058
1337.2527
1363.0847
1378.8281
1385.1038
1390.0462
1406.5940
1466.6235
1476.3534
1492.0391
1501.3685
1511.5228
1533.9796
1591.3893
1618.7332
3034.1455
3043.2486
3102.5120
3112.4394
3135.4904
3162.0038
3202.6937
3213.4024
3219.8608
3248.2619
3256.2260
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27984319
Eh
Energy
Value
Units
HF
-1699.2798432
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27984319
Eh
Energy
Value
Units
HF
-1699.2798432
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.34418020
Eh
Energy
Value
Units
HF
-1699.3441802
Eh
Report data
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