GENERAL INFO
Title:
azaconazole_CONF12_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205527
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:
-1699.28093767
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.28093767
Eh
Zero-point correction
0.222070
Eh
Thermal correction to Energy
0.238192
Eh
Thermal correction to Enthalpy
0.239136
Eh
Thermal correction to Gibbs Free Energy
0.176358
Eh
Sum of electronic and zero-point Energies
-1699.058868
Eh
Sum of electronic and thermal Energies
-1699.042746
Eh
Sum of electronic and thermal Enthalpies
-1699.041802
Eh
Sum of electronic and thermal Free Energies
-1699.104580
Eh
IR spectrum
Selected frequency:
.... select ....
Base
32.7967
35.8494
58.9883
69.4394
89.8148
108.1634
148.1555
159.0089
170.4409
198.7748
209.0766
251.6483
279.1979
314.4352
350.6332
372.0260
395.4706
403.3401
459.9786
495.1700
525.4963
574.9055
637.3226
656.9449
671.6334
678.8115
691.6234
715.1033
745.5677
791.9616
806.9120
843.0443
872.5691
878.8390
885.3323
904.5230
907.2689
945.9326
959.0320
971.4232
987.1709
1020.7845
1027.6159
1036.8883
1058.4614
1074.7299
1118.1797
1140.6158
1141.9547
1165.8236
1179.8706
1204.4286
1224.7512
1230.5567
1236.9317
1255.9358
1288.3811
1289.9034
1307.7498
1338.2593
1367.5319
1384.0250
1392.3859
1401.4404
1408.2739
1460.3423
1477.1222
1494.0308
1500.7215
1512.8141
1532.5528
1591.9556
1619.8026
3033.5193
3043.7415
3105.7043
3118.8686
3135.1776
3162.7359
3201.0508
3213.0020
3214.3789
3246.8141
3263.7652
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.28093767
Eh
Energy
Value
Units
HF
-1699.2809377
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.28093767
Eh
Energy
Value
Units
HF
-1699.2809377
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.34525239
Eh
Energy
Value
Units
HF
-1699.3452524
Eh
Report data
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