GENERAL INFO
Title:
propiconazole_RR_CONF114_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202417
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C15H17Cl2N3O2
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:
-1817.26468409
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26468409
Eh
Zero-point correction
0.306705
Eh
Thermal correction to Energy
0.326887
Eh
Thermal correction to Enthalpy
0.327831
Eh
Thermal correction to Gibbs Free Energy
0.255428
Eh
Sum of electronic and zero-point Energies
-1816.957979
Eh
Sum of electronic and thermal Energies
-1816.937797
Eh
Sum of electronic and thermal Enthalpies
-1816.936853
Eh
Sum of electronic and thermal Free Energies
-1817.009256
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.9936
31.1725
47.8857
49.4889
55.5353
79.2677
87.4323
103.5994
141.0481
153.9237
167.4556
173.6168
188.1501
202.5897
247.5830
260.9522
293.8939
309.6752
322.5833
337.7477
370.3860
395.8527
402.3031
434.0502
459.7939
501.3863
514.5242
522.1980
572.0238
640.2140
668.7993
677.0526
688.3613
712.6825
730.9924
745.5611
764.1179
792.1398
813.8383
838.6597
848.2835
873.2879
884.3735
886.3570
892.0848
902.9073
909.4540
928.6167
963.1396
979.9671
986.8116
997.7626
1023.3330
1033.2228
1055.8130
1065.1942
1070.5351
1082.4949
1116.3026
1124.5337
1132.1178
1151.9543
1162.5162
1183.6841
1206.3863
1225.5457
1235.3616
1243.9335
1263.6020
1283.9544
1288.2858
1292.0226
1306.1586
1325.3149
1336.0598
1357.9818
1372.6786
1379.6730
1392.2936
1395.3014
1405.9707
1407.8829
1416.2429
1459.5089
1471.2922
1475.3295
1482.5170
1486.4076
1492.3445
1494.6398
1513.1244
1536.9899
1591.0143
1618.4391
3016.3384
3019.5807
3029.6048
3048.6917
3059.3171
3066.0077
3080.4715
3085.2245
3107.2683
3109.0839
3120.5657
3174.0860
3205.7006
3218.0335
3221.0064
3261.7030
3275.8796
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26468409
Eh
Energy
Value
Units
HF
-1817.2646841
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26468409
Eh
Energy
Value
Units
HF
-1817.2646841
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.33517627
Eh
Energy
Value
Units
HF
-1817.3351763
Eh
Report data
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