GENERAL INFO
Title:
fenarimol_CONF1_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/215332
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
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.46838562
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.46838562
Eh
Zero-point correction
0.251493
Eh
Thermal correction to Energy
0.269563
Eh
Thermal correction to Enthalpy
0.270507
Eh
Thermal correction to Gibbs Free Energy
0.203972
Eh
Sum of electronic and zero-point Energies
-1760.216892
Eh
Sum of electronic and thermal Energies
-1760.198823
Eh
Sum of electronic and thermal Enthalpies
-1760.197879
Eh
Sum of electronic and thermal Free Energies
-1760.264414
Eh
IR spectrum
Selected frequency:
.... select ....
Base
35.6047
39.5793
53.3034
56.1483
69.6144
87.2456
143.2829
145.7768
189.9731
202.9639
229.4595
251.0110
270.9834
295.4798
331.0653
355.9309
356.7045
385.6744
405.6648
417.2031
436.0826
440.7307
444.6896
477.8196
483.8002
533.0150
547.0311
598.7601
641.4548
647.6050
652.1209
694.2065
711.2366
740.6982
742.0815
747.9798
758.6520
769.6454
836.2834
838.0280
879.0335
915.2097
921.0271
960.5359
975.7614
977.2497
992.5222
1009.1602
1011.6706
1012.4894
1026.0481
1028.5867
1043.4353
1067.6692
1076.1406
1095.4551
1123.9787
1143.5590
1148.8192
1181.4598
1189.3977
1204.7767
1208.9349
1216.9349
1223.2214
1242.5639
1296.1157
1307.7296
1316.4899
1331.6384
1353.5377
1390.7261
1424.6753
1450.1597
1460.4528
1467.0677
1495.3618
1515.4661
1603.0829
1605.7956
1611.6084
1619.6757
1625.8768
1628.8605
3182.2825
3190.6591
3192.8960
3194.1962
3194.6496
3196.7218
3204.2784
3204.8313
3206.1851
3207.7883
3212.1112
3761.7114
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.46838562
Eh
Energy
Value
Units
HF
-1760.4683856
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.46838562
Eh
Energy
Value
Units
HF
-1760.4683856
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.53553753
Eh
Energy
Value
Units
HF
-1760.5355375
Eh
Report data
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