GENERAL INFO
Title:
propiconazole_RR_CONF120_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202628
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24448263
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24448263
Eh
Zero-point correction
0.306971
Eh
Thermal correction to Energy
0.327202
Eh
Thermal correction to Enthalpy
0.328146
Eh
Thermal correction to Gibbs Free Energy
0.255417
Eh
Sum of electronic and zero-point Energies
-1816.937512
Eh
Sum of electronic and thermal Energies
-1816.917280
Eh
Sum of electronic and thermal Enthalpies
-1816.916336
Eh
Sum of electronic and thermal Free Energies
-1816.989066
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.4231
27.8733
36.2518
52.2871
58.2894
66.2037
88.5745
107.7437
115.9121
153.9028
168.0028
172.4658
201.8055
204.3586
250.1801
266.3295
284.8839
301.2648
319.2788
342.9095
373.7087
399.1409
403.1048
443.5345
460.9169
464.5954
501.6414
529.7419
575.5288
623.8387
645.8508
678.0339
680.8555
693.1304
722.3581
751.9113
794.1354
804.7841
812.6963
839.8091
853.3666
858.9741
887.2878
888.6946
897.1346
908.0418
917.1706
972.6634
983.4105
990.4092
1012.8850
1017.4107
1029.3125
1045.3169
1060.6912
1072.6471
1078.8065
1118.7419
1121.3817
1131.9365
1156.2401
1158.9529
1168.2434
1175.7078
1207.7981
1228.2102
1231.0930
1249.1332
1273.5494
1287.2151
1298.5861
1304.6239
1307.4216
1336.5393
1354.1427
1378.5993
1379.5097
1385.4068
1390.0925
1399.1047
1407.8933
1421.7307
1433.2811
1457.5970
1472.3072
1472.7246
1494.3427
1495.4221
1500.9831
1508.8825
1509.4526
1539.7159
1591.3146
1622.9117
2999.3174
3007.4553
3013.8135
3020.2237
3025.1908
3043.0900
3055.9135
3082.4021
3096.4704
3116.5023
3120.7840
3153.2573
3197.2203
3210.5973
3214.0594
3245.3446
3255.7050
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24448263
Eh
Energy
Value
Units
HF
-1817.2444826
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24448263
Eh
Energy
Value
Units
HF
-1817.2444826
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.31670932
Eh
Energy
Value
Units
HF
-1817.3167093
Eh
Report data
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