GENERAL INFO
Title:
fenarimol_CONF4_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/215337
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:
-1760.47278289
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.47278289
Eh
Zero-point correction
0.251432
Eh
Thermal correction to Energy
0.269454
Eh
Thermal correction to Enthalpy
0.270398
Eh
Thermal correction to Gibbs Free Energy
0.204209
Eh
Sum of electronic and zero-point Energies
-1760.221351
Eh
Sum of electronic and thermal Energies
-1760.203329
Eh
Sum of electronic and thermal Enthalpies
-1760.202385
Eh
Sum of electronic and thermal Free Energies
-1760.268574
Eh
IR spectrum
Selected frequency:
.... select ....
Base
31.3191
44.8300
55.4646
57.6050
86.1366
96.2509
136.2175
150.8978
191.2287
209.3821
228.6898
249.1750
271.3614
286.5351
312.2742
344.2800
358.9719
397.4423
413.8840
423.4943
428.7974
435.7860
451.8600
467.0279
483.1703
528.0914
557.0156
606.2676
641.5130
647.4804
652.2775
693.1674
714.7513
741.4068
748.4644
750.3306
758.5249
771.4265
841.3632
846.7485
877.2973
912.1101
920.9038
955.0890
975.9177
979.0652
997.7046
1005.5708
1009.0156
1011.6137
1023.4684
1028.7992
1049.3475
1066.0591
1076.4988
1097.9802
1124.5572
1145.8297
1152.9690
1179.5163
1191.5523
1205.1204
1212.2535
1218.7633
1224.1178
1243.6753
1295.6704
1306.9485
1316.8723
1334.3859
1339.9462
1386.1827
1427.7674
1453.7906
1457.7307
1461.8008
1493.0414
1518.9339
1600.9061
1603.9782
1611.0484
1616.4802
1627.3069
1630.0728
3174.9164
3176.3866
3180.8311
3184.7660
3189.2712
3193.0875
3194.8021
3201.2037
3202.3945
3208.1002
3209.4123
3772.0102
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.47278289
Eh
Energy
Value
Units
HF
-1760.4727829
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.47278289
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:
-1760.54004360
Eh
Energy
Value
Units
HF
-1760.5400436
Eh
Report data
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