GENERAL INFO
Title:
flutriafol_CONF1_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/204016
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C16H13F2N3O
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:
-1057.02268283
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1057.02268283
Eh
Zero-point correction
0.265926
Eh
Thermal correction to Energy
0.283441
Eh
Thermal correction to Enthalpy
0.284385
Eh
Thermal correction to Gibbs Free Energy
0.219264
Eh
Sum of electronic and zero-point Energies
-1056.756757
Eh
Sum of electronic and thermal Energies
-1056.739242
Eh
Sum of electronic and thermal Enthalpies
-1056.738297
Eh
Sum of electronic and thermal Free Energies
-1056.803419
Eh
IR spectrum
Selected frequency:
.... select ....
Base
39.5705
44.5302
49.8400
51.3637
64.5687
86.6135
132.6187
157.3822
183.7892
197.4339
252.8595
260.0674
293.2301
313.8860
320.5204
351.1448
410.0020
415.7221
426.5213
440.7964
478.1404
521.2544
528.9412
542.5193
563.5305
584.1166
609.6753
625.2664
646.6911
658.5114
687.3281
698.2735
737.4152
745.3161
760.3726
770.2403
821.6024
825.7246
826.7440
852.8886
874.1858
877.1804
901.5960
907.7344
952.8549
955.5344
964.6432
974.8108
985.1657
1004.0454
1026.8686
1030.0036
1046.5658
1064.2682
1078.9489
1124.0672
1134.4983
1149.4776
1174.1812
1177.4402
1189.7967
1202.6430
1207.3266
1224.2881
1229.7752
1235.2138
1294.4891
1296.2394
1328.6087
1331.8558
1332.9425
1343.1346
1371.8720
1387.7578
1423.7781
1438.3811
1475.8897
1489.2415
1503.4263
1506.4742
1532.0085
1537.7699
1614.7141
1637.5278
1639.3409
1650.1382
3092.0057
3165.5175
3175.6514
3184.2433
3188.2803
3194.2444
3199.4598
3200.3144
3204.8563
3209.1804
3250.7930
3258.7485
3598.9367
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1057.02268283
Eh
Energy
Value
Units
HF
-1057.0226828
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1057.02268283
Eh
Energy
Value
Units
HF
-1057.0226828
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1057.09226023
Eh
Energy
Value
Units
HF
-1057.0922602
Eh
Report data
This HTML file