GENERAL INFO
Title:
azaconazole_CONF15_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205524
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:
-1699.28069627
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.28069627
Eh
Zero-point correction
0.221907
Eh
Thermal correction to Energy
0.238098
Eh
Thermal correction to Enthalpy
0.239042
Eh
Thermal correction to Gibbs Free Energy
0.175725
Eh
Sum of electronic and zero-point Energies
-1699.058789
Eh
Sum of electronic and thermal Energies
-1699.042598
Eh
Sum of electronic and thermal Enthalpies
-1699.041654
Eh
Sum of electronic and thermal Free Energies
-1699.104972
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.5861
35.4103
48.9304
59.4942
82.3234
107.4755
148.3099
160.0460
169.9183
198.8778
211.0104
251.1934
278.4105
317.1859
349.7564
371.2087
398.5280
404.3063
459.1956
495.6712
522.4656
574.8198
635.3226
654.5940
671.5156
678.4079
689.9960
715.7589
745.7267
792.7604
805.2808
842.7337
871.1208
873.1466
885.9341
897.9213
908.3928
947.4092
959.0151
973.4654
985.7237
1019.3434
1029.3996
1035.9976
1053.5455
1076.6151
1118.0112
1137.9562
1141.0075
1162.6453
1179.0123
1203.3890
1225.6138
1229.9576
1236.1388
1256.2642
1286.8500
1289.9419
1307.5354
1335.4620
1366.1567
1383.6251
1390.2175
1396.0630
1407.9748
1459.0894
1479.5077
1494.2946
1501.2774
1510.3877
1532.1874
1592.1193
1619.7322
3035.4717
3042.3805
3099.1687
3120.3820
3132.3147
3168.2283
3201.2367
3213.3955
3214.8112
3247.8535
3266.1447
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.28069627
Eh
Energy
Value
Units
HF
-1699.2806963
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.28069627
Eh
Energy
Value
Units
HF
-1699.2806963
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.34504427
Eh
Energy
Value
Units
HF
-1699.3450443
Eh
Report data
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