GENERAL INFO
Title:
fenarimol_CONF1_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/215345
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C17H12Cl2N2O
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:
-1760.47351418
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.47351418
Eh
Zero-point correction
0.251227
Eh
Thermal correction to Energy
0.269337
Eh
Thermal correction to Enthalpy
0.270281
Eh
Thermal correction to Gibbs Free Energy
0.203479
Eh
Sum of electronic and zero-point Energies
-1760.222288
Eh
Sum of electronic and thermal Energies
-1760.204177
Eh
Sum of electronic and thermal Enthalpies
-1760.203233
Eh
Sum of electronic and thermal Free Energies
-1760.270035
Eh
IR spectrum
Selected frequency:
.... select ....
Base
31.9984
36.4772
52.0805
55.5182
69.1811
86.0024
141.5324
146.5831
190.7053
202.6458
230.4125
250.5322
270.8189
293.2762
330.6845
354.6568
357.2671
385.1024
408.3535
410.5973
428.2498
438.0238
443.7927
477.3379
482.9848
533.5983
546.3323
598.4916
641.7218
647.0700
652.4181
694.4324
711.9825
741.4545
744.8058
747.8395
759.2322
769.5707
837.4451
838.7938
878.4860
914.3688
918.8460
958.9912
974.4507
977.1118
992.6632
1008.9075
1010.7972
1014.3646
1023.4643
1030.1703
1045.1163
1066.2142
1076.8907
1096.2828
1125.6679
1143.9227
1149.5215
1180.5079
1192.3488
1204.5192
1209.5814
1215.6487
1220.1700
1241.1956
1294.6064
1308.0513
1316.7493
1331.5470
1345.9332
1384.8136
1425.7551
1452.6314
1457.1077
1463.3031
1495.7000
1516.2798
1600.1602
1604.6083
1611.8006
1618.1171
1626.8178
1629.7592
3175.9521
3177.9257
3184.7788
3186.3307
3190.0855
3190.3346
3195.6955
3201.5015
3202.2983
3203.6592
3208.4361
3764.7878
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.47351418
Eh
Energy
Value
Units
HF
-1760.4735142
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.47351418
Eh
Energy
Value
Units
HF
-1760.4735142
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.54095073
Eh
Energy
Value
Units
HF
-1760.5409507
Eh
Report data
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