GENERAL INFO
Title:
triflumizole_E_CONF25_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213676
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C15H15ClF3N3O
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:
-1580.20875639
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.20875639
Eh
Zero-point correction
0.285759
Eh
Thermal correction to Energy
0.307106
Eh
Thermal correction to Enthalpy
0.308050
Eh
Thermal correction to Gibbs Free Energy
0.232749
Eh
Sum of electronic and zero-point Energies
-1579.922997
Eh
Sum of electronic and thermal Energies
-1579.901651
Eh
Sum of electronic and thermal Enthalpies
-1579.900707
Eh
Sum of electronic and thermal Free Energies
-1579.976007
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.6687
28.2436
41.0092
43.9305
54.3473
67.9381
82.8337
89.8415
116.7495
125.1403
144.4572
155.1633
178.4297
193.0262
206.3129
254.2878
265.4898
285.8524
305.1609
321.3529
346.0880
358.2183
371.3276
437.1927
443.1340
475.4619
481.5050
497.1949
514.8266
540.8312
587.5733
613.4352
617.5143
652.3888
657.7054
658.2611
682.2936
704.1428
755.0498
764.1245
770.5253
785.9471
837.1958
853.4297
857.9054
862.3886
889.0581
893.7514
905.0552
917.7091
934.3204
982.0778
995.3857
1024.8466
1048.0570
1049.6052
1053.0964
1075.3779
1077.0654
1109.1822
1109.8462
1119.9099
1121.6909
1136.8577
1165.3593
1177.9414
1234.5272
1265.5956
1282.2493
1290.5386
1300.9478
1306.2573
1319.4722
1323.5234
1335.6060
1339.7773
1375.1843
1401.3909
1406.1257
1411.7908
1421.3386
1435.8878
1475.7019
1476.4901
1480.5665
1490.1904
1494.8712
1503.2826
1512.5931
1560.8330
1599.2542
1631.8588
1838.8360
3021.7019
3022.9684
3033.9080
3050.5465
3071.1540
3079.5201
3095.7118
3097.2817
3103.6541
3194.4937
3208.5828
3221.7494
3254.2944
3279.9471
3292.5123
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.20875639
Eh
Energy
Value
Units
HF
-1580.2087564
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.20875639
Eh
Energy
Value
Units
HF
-1580.2087564
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.28899339
Eh
Energy
Value
Units
HF
-1580.2889934
Eh
Report data
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