GENERAL INFO
Title:
epoxiconazole_RR_CONF11_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/204670
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C17H13ClFN3O
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:
-1455.45879134
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1455.45879134
Eh
Zero-point correction
0.269001
Eh
Thermal correction to Energy
0.287869
Eh
Thermal correction to Enthalpy
0.288813
Eh
Thermal correction to Gibbs Free Energy
0.218253
Eh
Sum of electronic and zero-point Energies
-1455.189791
Eh
Sum of electronic and thermal Energies
-1455.170923
Eh
Sum of electronic and thermal Enthalpies
-1455.169979
Eh
Sum of electronic and thermal Free Energies
-1455.240538
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.7159
27.6452
32.6203
33.5023
55.3532
60.4090
90.3368
99.9797
142.5056
166.2495
183.8942
212.0585
244.2586
260.9932
318.8775
334.7148
370.7633
391.0705
413.8981
421.6585
424.7251
451.6318
469.4644
506.1643
535.0230
556.1817
586.7626
631.3557
646.4830
651.7756
679.1218
691.3697
702.2200
731.2675
737.7495
760.8037
768.4559
798.8923
828.6353
830.8905
855.3039
877.4256
879.7125
886.3022
900.1074
935.4248
944.6521
965.3572
968.1361
987.0361
998.5479
1007.3676
1027.1065
1037.3447
1039.7530
1045.7892
1070.2811
1110.2714
1122.0281
1143.2831
1144.8514
1172.5812
1184.5853
1200.8467
1213.4147
1230.2951
1235.1877
1256.6932
1286.0166
1297.8321
1314.1294
1318.8986
1330.3254
1336.2358
1341.5385
1386.3682
1399.5917
1429.8752
1441.0488
1463.2598
1466.4586
1476.1338
1504.1987
1531.5841
1533.5552
1605.8770
1634.2043
1634.6525
1640.3482
3079.8714
3132.9668
3133.1901
3174.9669
3180.6117
3187.3320
3190.0130
3198.6107
3201.4615
3202.4576
3202.9869
3248.6231
3261.3315
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1455.45879134
Eh
Energy
Value
Units
HF
-1455.4587913
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1455.45879134
Eh
Energy
Value
Units
HF
-1455.4587913
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1455.53228106
Eh
Energy
Value
Units
HF
-1455.5322811
Eh
Report data
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