GENERAL INFO
Title:
azaconazole_CONF6_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205519
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:
-1699.28062496
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.28062496
Eh
Zero-point correction
0.221753
Eh
Thermal correction to Energy
0.238062
Eh
Thermal correction to Enthalpy
0.239006
Eh
Thermal correction to Gibbs Free Energy
0.174722
Eh
Sum of electronic and zero-point Energies
-1699.058872
Eh
Sum of electronic and thermal Energies
-1699.042563
Eh
Sum of electronic and thermal Enthalpies
-1699.041619
Eh
Sum of electronic and thermal Free Energies
-1699.105903
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.0509
31.0620
34.7742
56.1175
78.1402
98.3309
146.1137
156.1778
168.2300
198.3693
204.8894
260.5716
286.1835
310.8779
328.7719
374.4387
394.3911
401.7548
458.7639
503.6049
516.5190
574.6364
636.5008
658.6756
669.9952
678.0355
690.7285
715.6374
744.9083
792.2384
806.5872
843.0938
868.4492
877.5404
881.9681
900.2931
906.5772
946.4491
959.1727
973.4733
985.6112
1020.1672
1029.8854
1035.5188
1056.9679
1071.8942
1116.8879
1140.0188
1141.6327
1164.3905
1183.4491
1201.0285
1223.4753
1229.2640
1232.9443
1255.5715
1287.2088
1288.1361
1307.2526
1336.2987
1367.3707
1383.1267
1391.8559
1394.6457
1406.7073
1461.2826
1477.5039
1492.3394
1501.7894
1512.1399
1532.6395
1590.9030
1618.6672
3034.0004
3043.6579
3107.8184
3115.4252
3133.7218
3165.1010
3202.4402
3214.2415
3216.7610
3246.7793
3264.5135
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.28062496
Eh
Energy
Value
Units
HF
-1699.280625
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.28062496
Eh
Energy
Value
Units
HF
-1699.280625
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.34486817
Eh
Energy
Value
Units
HF
-1699.3448682
Eh
Report data
This HTML file