GENERAL INFO
Title:
azaconazole_CONF2_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205521
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:
-1699.27868042
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27868042
Eh
Zero-point correction
0.222045
Eh
Thermal correction to Energy
0.238271
Eh
Thermal correction to Enthalpy
0.239215
Eh
Thermal correction to Gibbs Free Energy
0.175854
Eh
Sum of electronic and zero-point Energies
-1699.056636
Eh
Sum of electronic and thermal Energies
-1699.040409
Eh
Sum of electronic and thermal Enthalpies
-1699.039465
Eh
Sum of electronic and thermal Free Energies
-1699.102827
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.1544
44.1752
50.7016
66.1830
79.8933
91.2111
134.1281
166.4772
170.6046
176.2367
207.5380
257.8960
291.3335
299.8927
347.5303
359.5804
399.6721
404.8006
465.9459
505.3910
526.8141
567.3901
628.0034
662.6442
682.4886
689.4595
714.1029
734.7779
752.9372
767.7261
812.0679
841.4280
866.2882
879.1366
885.3331
892.8170
902.5436
947.7995
954.7468
987.4321
999.7176
1017.0418
1022.0756
1030.5991
1050.6126
1086.0326
1117.8899
1143.7810
1152.9959
1166.6468
1180.2954
1208.2645
1231.0271
1232.9636
1240.3000
1252.8945
1287.8810
1291.9884
1305.9239
1341.1818
1370.1076
1374.3471
1390.4988
1393.9580
1405.4711
1461.3029
1479.1378
1495.0375
1507.4516
1516.6564
1534.8166
1591.1616
1618.7599
3040.4664
3057.3297
3096.6310
3106.9038
3131.8812
3158.1048
3200.5611
3211.6576
3213.3534
3248.2512
3263.1947
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27868042
Eh
Energy
Value
Units
HF
-1699.2786804
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27868042
Eh
Energy
Value
Units
HF
-1699.2786804
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.34283172
Eh
Energy
Value
Units
HF
-1699.3428317
Eh
Report data
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