GENERAL INFO
Title:
azaconazole_CONF16_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205511
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
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27630277
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27630277
Eh
Zero-point correction
0.222392
Eh
Thermal correction to Energy
0.238560
Eh
Thermal correction to Enthalpy
0.239504
Eh
Thermal correction to Gibbs Free Energy
0.176159
Eh
Sum of electronic and zero-point Energies
-1699.053911
Eh
Sum of electronic and thermal Energies
-1699.037743
Eh
Sum of electronic and thermal Enthalpies
-1699.036799
Eh
Sum of electronic and thermal Free Energies
-1699.100144
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.4596
36.6891
63.5901
74.4726
90.0920
97.7704
133.7564
167.1936
169.6512
174.6773
204.7951
257.4526
287.4489
316.7490
342.4525
365.0077
402.4260
407.3898
462.8673
506.2094
527.4329
566.9549
627.0873
662.8631
681.2895
688.8843
724.9713
734.1772
743.3533
775.9348
814.8090
841.9456
856.4006
883.8477
887.5759
894.0542
904.9820
909.8063
957.9325
990.3924
1004.6006
1019.4229
1020.1588
1039.0566
1077.6044
1093.4698
1118.8101
1127.8900
1156.6511
1164.7217
1187.5627
1210.6346
1236.6012
1238.5801
1242.6382
1251.7455
1285.3770
1289.2650
1307.7458
1334.7654
1372.5433
1374.2166
1383.8720
1394.2577
1408.2275
1464.6632
1480.4940
1492.3112
1504.7359
1511.6144
1539.2010
1591.6753
1618.3277
3053.7131
3064.3849
3107.9716
3119.3446
3139.5178
3166.6746
3205.3582
3215.7722
3218.7588
3262.9501
3268.1530
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27630277
Eh
Energy
Value
Units
HF
-1699.2763028
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27630277
Eh
Energy
Value
Units
HF
-1699.2763028
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.34025937
Eh
Energy
Value
Units
HF
-1699.3402594
Eh
Report data
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