GENERAL INFO
Title:
azaconazole_CONF12_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205514
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:
-1699.27679255
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27679255
Eh
Zero-point correction
0.222157
Eh
Thermal correction to Energy
0.238310
Eh
Thermal correction to Enthalpy
0.239255
Eh
Thermal correction to Gibbs Free Energy
0.175832
Eh
Sum of electronic and zero-point Energies
-1699.054635
Eh
Sum of electronic and thermal Energies
-1699.038482
Eh
Sum of electronic and thermal Enthalpies
-1699.037538
Eh
Sum of electronic and thermal Free Energies
-1699.100961
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.6847
35.1357
58.1265
66.1046
95.0514
105.7985
151.9940
159.0968
170.2369
198.9916
210.2212
251.3036
281.2669
316.0531
352.9700
372.6880
399.2084
403.7151
458.9107
494.3166
525.7071
574.7245
635.4860
654.9119
670.0382
677.2703
689.0797
713.1803
743.9375
790.2538
806.8333
840.6164
879.4481
885.6507
889.6985
908.6417
909.6028
911.2932
957.1774
970.6111
985.1036
1019.0533
1023.6926
1034.7434
1059.7753
1074.4279
1116.9025
1125.3743
1144.2090
1163.7272
1180.8187
1204.6890
1227.1110
1236.2139
1245.5230
1255.8864
1286.5495
1288.2332
1307.7974
1334.4703
1366.5257
1383.4458
1392.3275
1403.7953
1408.4058
1460.7331
1480.2774
1492.5832
1497.2487
1510.2026
1538.5092
1591.6344
1619.0517
3042.1863
3048.1953
3114.2526
3127.9046
3142.7747
3171.8567
3205.4753
3216.1056
3218.0290
3260.8114
3277.0522
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27679255
Eh
Energy
Value
Units
HF
-1699.2767925
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27679255
Eh
Energy
Value
Units
HF
-1699.2767925
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.34072513
Eh
Energy
Value
Units
HF
-1699.3407251
Eh
Report data
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