GENERAL INFO
Title:
triticonazole_E_CONF20_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201014
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C17H20ClN3O
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:
-1359.83723212
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.83723212
Eh
Zero-point correction
0.345259
Eh
Thermal correction to Energy
0.365050
Eh
Thermal correction to Enthalpy
0.365994
Eh
Thermal correction to Gibbs Free Energy
0.297201
Eh
Sum of electronic and zero-point Energies
-1359.491973
Eh
Sum of electronic and thermal Energies
-1359.472182
Eh
Sum of electronic and thermal Enthalpies
-1359.471238
Eh
Sum of electronic and thermal Free Energies
-1359.540031
Eh
IR spectrum
Selected frequency:
.... select ....
Base
31.1024
42.2946
57.8760
73.2677
93.5141
103.6578
109.6973
134.8861
179.2641
183.3659
194.7802
229.5533
250.8099
271.3595
276.9178
295.8406
306.5274
324.4073
335.6703
363.9090
379.4723
399.9505
415.0450
421.4238
454.5133
469.8874
472.7848
495.0014
526.0151
563.9794
599.6954
634.3278
642.4448
653.8293
685.5070
690.0104
710.8186
731.2934
748.4095
785.8977
824.7953
830.1951
851.8191
866.1524
885.0733
905.9128
909.3648
913.8217
923.3184
937.3626
963.7550
965.2608
982.7486
987.0015
1003.1977
1016.0981
1022.7421
1024.1305
1031.6564
1060.4244
1079.5794
1095.6270
1127.9552
1132.2498
1138.8203
1149.9405
1187.1691
1210.0327
1220.6129
1226.4328
1233.6475
1243.0932
1251.8851
1268.4468
1289.7112
1304.9025
1319.2945
1329.3316
1334.3743
1342.5462
1350.8538
1390.5198
1399.6045
1404.6524
1407.9698
1415.2580
1429.8269
1460.2958
1465.2005
1480.5812
1482.2707
1487.1089
1500.0573
1501.4341
1506.7155
1515.2097
1538.5925
1598.7941
1623.0828
1704.4729
3021.2024
3025.1910
3035.8385
3042.1626
3070.4858
3081.5237
3085.8975
3088.1925
3092.8844
3093.8898
3096.1875
3101.7447
3169.1699
3176.8651
3196.5663
3201.2739
3236.1746
3259.8697
3278.2013
3805.9126
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.83723212
Eh
Energy
Value
Units
HF
-1359.8372321
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.83723212
Eh
Energy
Value
Units
HF
-1359.8372321
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.90043554
Eh
Energy
Value
Units
HF
-1359.9004355
Eh
Report data
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