GENERAL INFO
Title:
azaconazole_CONF11_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205528
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:
-1699.27998079
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27998079
Eh
Zero-point correction
0.222205
Eh
Thermal correction to Energy
0.238357
Eh
Thermal correction to Enthalpy
0.239301
Eh
Thermal correction to Gibbs Free Energy
0.176465
Eh
Sum of electronic and zero-point Energies
-1699.057776
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
-1699.103516
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.6851
43.8069
51.6374
80.3284
88.0732
95.7247
132.3248
164.9899
170.3071
173.9124
204.6173
261.1226
288.7355
316.0287
340.0248
361.6277
399.7814
403.7590
463.0700
505.9207
525.8701
566.8599
628.0635
667.0015
682.2380
693.1048
724.7218
735.2302
744.7667
775.5012
811.9070
841.9818
860.3354
883.5462
887.4856
888.5921
908.1381
943.9522
958.0303
990.2695
1005.3266
1019.9924
1025.7178
1034.4160
1056.3367
1086.5175
1116.6641
1144.5345
1153.5749
1164.3892
1180.2090
1202.2412
1232.3919
1233.6968
1237.7709
1251.6434
1286.6052
1287.4253
1307.4357
1338.9256
1371.5830
1374.8621
1379.4562
1395.2357
1407.7545
1468.0582
1476.9102
1492.3303
1508.0631
1517.7826
1533.5565
1591.8526
1618.7718
3043.7411
3055.4907
3102.9930
3107.9669
3131.2927
3163.3932
3201.7201
3213.3989
3215.3833
3248.5832
3256.6030
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27998079
Eh
Energy
Value
Units
HF
-1699.2799808
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27998079
Eh
Energy
Value
Units
HF
-1699.2799808
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.34434585
Eh
Energy
Value
Units
HF
-1699.3443458
Eh
Report data
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