GENERAL INFO
Title:
oxpoconazole_CONF158_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214908
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C19H24ClN3O2
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:
-1513.77239817
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.77239817
Eh
Zero-point correction
0.406330
Eh
Thermal correction to Energy
0.429908
Eh
Thermal correction to Enthalpy
0.430852
Eh
Thermal correction to Gibbs Free Energy
0.351192
Eh
Sum of electronic and zero-point Energies
-1513.366068
Eh
Sum of electronic and thermal Energies
-1513.342490
Eh
Sum of electronic and thermal Enthalpies
-1513.341546
Eh
Sum of electronic and thermal Free Energies
-1513.421206
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.7870
18.9241
37.2548
39.4695
58.2231
67.7167
85.9303
92.9817
109.1059
125.6157
164.7808
186.1981
210.8298
222.4386
229.7504
241.2246
249.3851
253.8487
265.4857
272.4468
283.3322
305.0886
326.4298
363.8708
371.4732
389.1539
393.9269
408.4615
418.7742
430.9746
441.8393
489.9162
506.6034
542.3706
562.0914
568.4897
624.4253
631.7101
643.5697
657.7917
677.8960
701.2146
729.8530
752.3631
774.7447
782.5148
804.3976
816.6693
832.1799
834.2324
850.3573
865.0866
880.4142
887.5742
903.1703
923.6378
944.1239
951.0533
962.6402
964.7406
976.4602
984.8620
996.6402
1012.2722
1025.4877
1032.3594
1046.4650
1062.8228
1067.2425
1077.3094
1089.0971
1089.9635
1108.5065
1122.2263
1124.8314
1142.7585
1191.9292
1201.8457
1209.6417
1219.9069
1220.8047
1233.9571
1248.5141
1262.2274
1270.7476
1281.8736
1293.5772
1315.2704
1320.1420
1326.1383
1349.8649
1355.4250
1362.7723
1370.5950
1387.9269
1399.8155
1411.3875
1412.9160
1415.2306
1420.3524
1431.1150
1467.4664
1471.8560
1478.8282
1480.8089
1483.6115
1484.5954
1487.9052
1494.2784
1495.4114
1504.5658
1514.2208
1524.2438
1540.4410
1610.3627
1626.1370
1650.1817
3030.9544
3037.5753
3039.1006
3041.4353
3043.5987
3059.9080
3064.1235
3070.3799
3083.6078
3102.4865
3105.8478
3119.1603
3127.3064
3132.1099
3134.6577
3137.0224
3151.1093
3169.3219
3174.7116
3198.5338
3199.7427
3250.9769
3274.0228
3279.7496
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.77239817
Eh
Energy
Value
Units
HF
-1513.7723982
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.77239817
Eh
Energy
Value
Units
HF
-1513.7723982
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.84694854
Eh
Energy
Value
Units
HF
-1513.8469485
Eh
Report data
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