GENERAL INFO
Title:
azaconazole_CONF10_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205516
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:
-1699.27630121
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27630121
Eh
Zero-point correction
0.222388
Eh
Thermal correction to Energy
0.238558
Eh
Thermal correction to Enthalpy
0.239502
Eh
Thermal correction to Gibbs Free Energy
0.176156
Eh
Sum of electronic and zero-point Energies
-1699.053913
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
-1699.100145
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.6707
36.4171
63.5748
74.4675
90.1393
97.5976
133.7195
167.0276
169.6513
174.5171
204.7436
257.3507
287.4529
316.7466
342.4142
364.9309
402.4191
407.2211
462.8169
506.2042
527.4469
566.9070
627.0832
662.8661
681.2919
688.8848
725.0239
734.1479
743.3450
775.9516
814.7964
841.8986
856.3301
883.7777
887.4843
893.9396
904.9683
909.7205
957.8757
990.3180
1004.6020
1019.4325
1020.1074
1039.0091
1077.5680
1093.5783
1118.8361
1127.8185
1156.6469
1164.7222
1187.6577
1210.6382
1236.6081
1238.5412
1242.6073
1251.7058
1285.4480
1289.2790
1307.7204
1334.8373
1372.4998
1374.1857
1383.8700
1394.3946
1408.2781
1464.8265
1480.5255
1492.3210
1504.7151
1511.5809
1539.2675
1591.6570
1618.3251
3053.7343
3064.3529
3107.8487
3119.3442
3139.5057
3166.5335
3205.3295
3215.7634
3218.7166
3262.9881
3268.0374
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27630121
Eh
Energy
Value
Units
HF
-1699.2763012
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27630121
Eh
Energy
Value
Units
HF
-1699.2763012
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.34025776
Eh
Energy
Value
Units
HF
-1699.3402578
Eh
Report data
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