GENERAL INFO
Title:
azaconazole_CONF13_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205526
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:
-1699.27999450
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27999450
Eh
Zero-point correction
0.222039
Eh
Thermal correction to Energy
0.238264
Eh
Thermal correction to Enthalpy
0.239208
Eh
Thermal correction to Gibbs Free Energy
0.175825
Eh
Sum of electronic and zero-point Energies
-1699.057955
Eh
Sum of electronic and thermal Energies
-1699.041731
Eh
Sum of electronic and thermal Enthalpies
-1699.040786
Eh
Sum of electronic and thermal Free Energies
-1699.104170
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.6236
35.5280
45.3673
73.1778
84.0371
92.4341
131.0971
164.1215
169.6206
175.6534
203.6620
262.6278
286.7695
313.9018
339.6290
362.9454
402.5550
408.0909
463.2352
505.4013
524.0643
566.8684
627.1895
664.8038
681.5457
692.0375
715.0712
735.3045
744.1154
773.2386
811.5464
839.9442
863.6177
877.7406
883.3191
886.7658
903.3617
944.0435
958.5542
988.9037
1004.2255
1019.4460
1025.0191
1035.9339
1056.4885
1085.8259
1116.6132
1144.0354
1152.2302
1162.3365
1179.5835
1199.9880
1230.4510
1232.4273
1239.5384
1251.5106
1285.4524
1286.3987
1307.3242
1337.8616
1370.1498
1375.9588
1381.7450
1392.2754
1407.1521
1467.6582
1477.8819
1491.4495
1507.3442
1517.7332
1534.6643
1591.6724
1618.5652
3042.7660
3056.8077
3105.2141
3106.6804
3131.7283
3168.1272
3201.4169
3211.7749
3215.0487
3248.5105
3257.4265
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27999450
Eh
Energy
Value
Units
HF
-1699.2799945
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27999450
Eh
Energy
Value
Units
HF
-1699.2799945
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.34436515
Eh
Energy
Value
Units
HF
-1699.3443652
Eh
Report data
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