GENERAL INFO
Title:
fenarimol_CONF7_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/215335
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:
-1760.47186868
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.47186868
Eh
Zero-point correction
0.251150
Eh
Thermal correction to Energy
0.269344
Eh
Thermal correction to Enthalpy
0.270288
Eh
Thermal correction to Gibbs Free Energy
0.203419
Eh
Sum of electronic and zero-point Energies
-1760.220718
Eh
Sum of electronic and thermal Energies
-1760.202525
Eh
Sum of electronic and thermal Enthalpies
-1760.201581
Eh
Sum of electronic and thermal Free Energies
-1760.268450
Eh
IR spectrum
Selected frequency:
.... select ....
Base
32.8158
37.8311
48.3467
59.5502
80.9717
84.1903
138.5281
149.3103
170.3729
202.1098
230.5541
244.0616
279.8633
305.5806
321.7406
334.7969
346.9091
362.4772
380.3385
413.4338
421.7053
425.5741
449.9942
474.6160
502.9454
523.9942
551.0349
596.4658
643.3688
647.8174
650.3786
694.6366
712.4703
743.0483
747.8091
749.9964
758.4729
771.1755
836.6801
839.6971
881.1403
907.5038
915.7265
956.3367
975.6555
979.4669
993.9638
1007.3651
1010.2861
1014.8946
1022.5462
1032.7031
1049.3106
1067.1599
1078.3948
1100.1340
1126.7023
1145.2269
1154.1994
1184.4974
1191.9630
1200.6615
1210.7526
1216.3241
1222.2712
1238.4528
1300.5215
1306.1125
1313.9774
1335.7031
1340.5189
1384.1772
1425.0330
1452.1180
1459.1184
1460.7559
1494.1677
1520.6195
1600.9965
1603.9748
1611.9729
1617.0926
1626.4249
1628.5171
3167.5442
3176.8232
3176.9030
3189.1185
3189.5139
3189.6616
3195.0482
3200.0084
3203.4957
3210.4121
3212.2754
3800.3859
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.47186868
Eh
Energy
Value
Units
HF
-1760.4718687
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.47186868
Eh
Energy
Value
Units
HF
-1760.4718687
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.53919298
Eh
Energy
Value
Units
HF
-1760.539193
Eh
Report data
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