GENERAL INFO
Title:
azaconazole_CONF11_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205515
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:
-1699.27630141
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27630141
Eh
Zero-point correction
0.222292
Eh
Thermal correction to Energy
0.238506
Eh
Thermal correction to Enthalpy
0.239450
Eh
Thermal correction to Gibbs Free Energy
0.175692
Eh
Sum of electronic and zero-point Energies
-1699.054009
Eh
Sum of electronic and thermal Energies
-1699.037795
Eh
Sum of electronic and thermal Enthalpies
-1699.036851
Eh
Sum of electronic and thermal Free Energies
-1699.100609
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.7262
35.6512
56.0212
71.6313
84.8975
98.3080
132.3281
167.2535
169.2684
174.8864
204.4623
258.6550
287.1023
315.7313
342.1839
364.7321
402.4206
408.0177
462.5473
506.0236
526.9285
566.9873
626.8625
662.3648
681.1535
688.8391
721.9185
733.8819
742.7976
775.4044
814.9262
841.5153
857.1810
882.2362
887.8382
892.8042
904.9784
910.0772
957.9480
989.8441
1004.6513
1019.1711
1019.6242
1039.0964
1076.5319
1092.8593
1118.5969
1127.8745
1155.7438
1164.2091
1187.3669
1209.3988
1233.6054
1238.4286
1242.5802
1252.5406
1285.0791
1288.7925
1307.7621
1334.4585
1371.5421
1374.3366
1383.9296
1393.7664
1407.9936
1463.9460
1480.3397
1492.0930
1503.4889
1510.2425
1539.0636
1591.7070
1618.3017
3052.8740
3064.4015
3108.6551
3118.0408
3139.8924
3167.4560
3205.3722
3215.5877
3218.8604
3262.7219
3268.5940
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27630141
Eh
Energy
Value
Units
HF
-1699.2763014
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27630141
Eh
Energy
Value
Units
HF
-1699.2763014
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.34025688
Eh
Energy
Value
Units
HF
-1699.3402569
Eh
Report data
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