GENERAL INFO
Title:
azaconazole_CONF7_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205518
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:
-1699.28062503
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.28062503
Eh
Zero-point correction
0.221756
Eh
Thermal correction to Energy
0.238065
Eh
Thermal correction to Enthalpy
0.239009
Eh
Thermal correction to Gibbs Free Energy
0.174730
Eh
Sum of electronic and zero-point Energies
-1699.058869
Eh
Sum of electronic and thermal Energies
-1699.042560
Eh
Sum of electronic and thermal Enthalpies
-1699.041616
Eh
Sum of electronic and thermal Free Energies
-1699.105895
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.1396
31.0953
34.8214
56.0807
78.1285
98.3348
146.1108
156.1651
168.1773
198.3807
204.8892
260.5922
286.1895
310.9016
328.7918
374.4173
394.3840
401.7936
458.7376
503.6412
516.5305
574.6194
636.5064
658.6723
670.0033
678.0520
690.7355
715.6573
744.9245
792.2947
806.6048
843.0931
868.4634
877.5005
882.0221
900.2291
906.5992
946.4455
959.1856
973.4996
985.6056
1020.1980
1029.8917
1035.5518
1056.9701
1071.9732
1116.9684
1140.0431
1141.6152
1164.4332
1183.4706
1201.0458
1223.5134
1229.2470
1232.9860
1255.5868
1287.1914
1288.1365
1307.3679
1336.2970
1367.3561
1383.1106
1391.8102
1394.6173
1406.7762
1461.2494
1477.4428
1492.4010
1501.7723
1512.1325
1532.5677
1590.9693
1618.7830
3034.0593
3043.7309
3107.8677
3115.5306
3133.8248
3165.2277
3202.4440
3214.1161
3216.7901
3246.8833
3264.5778
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.28062503
Eh
Energy
Value
Units
HF
-1699.280625
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.28062503
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:
-1699.34487067
Eh
Energy
Value
Units
HF
-1699.3448707
Eh
Report data
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