GENERAL INFO
Title:
azaconazole_CONF4_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205520
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:
-1699.27998115
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27998115
Eh
Zero-point correction
0.222206
Eh
Thermal correction to Energy
0.238357
Eh
Thermal correction to Enthalpy
0.239302
Eh
Thermal correction to Gibbs Free Energy
0.176467
Eh
Sum of electronic and zero-point Energies
-1699.057775
Eh
Sum of electronic and thermal Energies
-1699.041624
Eh
Sum of electronic and thermal Enthalpies
-1699.040680
Eh
Sum of electronic and thermal Free Energies
-1699.103515
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.7721
43.7408
51.5536
80.3383
88.0934
95.8586
132.3215
164.9773
170.3087
173.9200
204.6191
261.1257
288.7463
316.0463
339.9996
361.6194
399.7776
403.7622
463.0699
505.9193
525.8675
566.8536
628.0665
667.0273
682.2426
693.1024
724.7130
735.2306
744.7683
775.4978
811.9104
841.9704
860.3443
883.5260
887.6503
888.5968
908.1786
943.8863
958.0395
990.2657
1005.3458
1020.0047
1025.7544
1034.4176
1056.3414
1086.5173
1116.6736
1144.5040
1153.5684
1164.3910
1180.2153
1202.2337
1232.4062
1233.6984
1237.7562
1251.6474
1286.6070
1287.4232
1307.4266
1338.9428
1371.5851
1374.8741
1379.4678
1395.2524
1407.7571
1468.0683
1476.9373
1492.3273
1508.0739
1517.7886
1533.6022
1591.8518
1618.7719
3043.7391
3055.4920
3103.0035
3107.9409
3131.2536
3163.4033
3201.7190
3213.4121
3215.3856
3248.5731
3256.6181
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27998115
Eh
Energy
Value
Units
HF
-1699.2799811
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27998115
Eh
Energy
Value
Units
HF
-1699.2799811
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.34434678
Eh
Energy
Value
Units
HF
-1699.3443468
Eh
Report data
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