GENERAL INFO
Title:
penconazole_CONF10_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202696
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C13H15Cl2N3
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:
-1589.35091793
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.35091793
Eh
Zero-point correction
0.262959
Eh
Thermal correction to Energy
0.280045
Eh
Thermal correction to Enthalpy
0.280990
Eh
Thermal correction to Gibbs Free Energy
0.215622
Eh
Sum of electronic and zero-point Energies
-1589.087959
Eh
Sum of electronic and thermal Energies
-1589.070873
Eh
Sum of electronic and thermal Enthalpies
-1589.069928
Eh
Sum of electronic and thermal Free Energies
-1589.135296
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.3831
33.5748
45.3880
67.0112
71.2891
81.3918
108.5168
152.5811
171.6827
173.6541
201.0720
215.9936
260.5387
265.8550
298.4824
341.7670
379.4296
386.0771
395.0604
413.1409
457.3562
524.2333
547.5197
596.7914
640.5089
665.4530
687.4381
692.2457
733.8793
745.6251
766.8410
811.0746
837.9066
877.4570
880.4520
888.8603
901.3937
910.2769
945.6193
974.3476
977.4752
1017.0980
1026.4274
1052.3903
1055.6633
1076.4706
1114.7887
1125.1633
1132.9924
1144.1362
1169.7004
1194.3354
1220.1503
1228.6228
1251.8413
1278.2216
1296.0303
1299.2170
1307.1544
1326.6965
1338.4635
1350.3031
1374.5390
1390.3136
1397.6199
1401.7307
1408.2149
1430.1622
1476.5907
1480.6658
1486.4171
1487.5107
1491.7766
1501.1986
1502.8145
1530.8625
1592.7195
1620.8441
3008.5808
3011.3957
3019.6331
3039.4395
3050.7000
3071.0298
3076.9053
3081.3502
3084.1965
3142.1793
3180.5765
3207.1062
3211.8867
3246.7215
3261.5690
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.35091793
Eh
Energy
Value
Units
HF
-1589.3509179
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.35091793
Eh
Energy
Value
Units
HF
-1589.3509179
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.40575002
Eh
Energy
Value
Units
HF
-1589.40575
Eh
Report data
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