GENERAL INFO
Title:
fenarimol_CONF8_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/215334
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:
-1760.47278288
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.47278288
Eh
Zero-point correction
0.251433
Eh
Thermal correction to Energy
0.269455
Eh
Thermal correction to Enthalpy
0.270400
Eh
Thermal correction to Gibbs Free Energy
0.204210
Eh
Sum of electronic and zero-point Energies
-1760.221350
Eh
Sum of electronic and thermal Energies
-1760.203327
Eh
Sum of electronic and thermal Enthalpies
-1760.202383
Eh
Sum of electronic and thermal Free Energies
-1760.268573
Eh
IR spectrum
Selected frequency:
.... select ....
Base
31.2924
44.8052
55.5002
57.6624
86.1900
96.2062
136.1899
150.8713
191.2001
209.3666
228.6824
249.2085
271.3902
286.5337
312.2419
344.2647
358.9864
397.4283
413.8665
423.3265
428.7413
435.7942
451.8308
467.0789
483.1642
528.1146
557.0200
606.3115
641.5099
647.4802
652.2827
693.1792
714.7688
741.4022
748.4579
750.3143
758.5303
771.4228
841.3710
846.8056
877.2906
912.1381
920.9241
955.0891
975.9066
979.0915
997.7411
1005.6872
1008.9942
1011.6178
1023.4822
1028.8164
1049.3937
1066.0552
1076.4963
1098.0151
1124.5772
1145.8468
1153.0033
1179.5168
1191.5450
1205.1587
1212.2757
1218.8331
1224.1286
1243.6731
1295.6790
1306.9619
1316.8643
1334.4454
1340.0141
1386.2098
1427.8001
1453.7993
1457.7354
1461.8005
1493.0550
1518.9616
1600.8936
1603.9849
1611.0174
1616.4983
1627.3035
1630.0886
3174.9676
3176.3814
3180.8662
3184.7044
3189.2584
3193.0715
3194.7807
3201.1751
3202.3557
3208.1092
3209.4069
3772.0192
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.47278288
Eh
Energy
Value
Units
HF
-1760.4727829
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.47278288
Eh
Energy
Value
Units
HF
-1760.4727829
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.54004456
Eh
Energy
Value
Units
HF
-1760.5400446
Eh
Report data
This HTML file