GENERAL INFO
Title:
oxpoconazole_CONF320_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214855
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:
-1513.77328865
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.77328865
Eh
Zero-point correction
0.406090
Eh
Thermal correction to Energy
0.429744
Eh
Thermal correction to Enthalpy
0.430688
Eh
Thermal correction to Gibbs Free Energy
0.351059
Eh
Sum of electronic and zero-point Energies
-1513.367199
Eh
Sum of electronic and thermal Energies
-1513.343544
Eh
Sum of electronic and thermal Enthalpies
-1513.342600
Eh
Sum of electronic and thermal Free Energies
-1513.422229
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.7156
26.7739
29.9005
41.3116
56.5733
73.6533
85.2861
86.9562
122.0279
133.6664
156.0581
184.7221
198.6494
215.8994
222.5510
232.8547
244.6436
250.5970
256.1574
278.6004
288.8015
305.5461
315.5954
346.8915
367.7774
388.5426
393.8104
401.8749
418.6586
432.1068
481.2277
494.5848
497.2308
520.1402
561.7078
590.9864
598.7507
641.4382
646.4720
656.8238
674.0100
689.1873
704.0005
749.0159
759.8868
771.4475
799.9655
815.5369
822.3767
836.4682
841.6146
856.7901
880.4721
884.4212
902.8634
922.9589
935.3004
951.3354
961.2666
964.5351
987.4785
988.6225
1014.1690
1023.7043
1036.0400
1047.9407
1051.8045
1062.6488
1066.8501
1076.5513
1088.8215
1093.8162
1121.9632
1124.4485
1134.7242
1148.7715
1193.4810
1207.0877
1208.3887
1209.5988
1223.9562
1235.0881
1248.9179
1271.5685
1280.2243
1282.8882
1293.1454
1317.5593
1320.1018
1322.6662
1330.9531
1352.9812
1364.8405
1379.1773
1387.3458
1401.4086
1410.6198
1413.6638
1414.7826
1418.3584
1434.3707
1457.7947
1470.0311
1473.7917
1478.1072
1482.5844
1484.9782
1486.5597
1495.3261
1505.6326
1509.4076
1518.1973
1519.9653
1541.9814
1608.8303
1627.3371
1654.8389
3009.8905
3034.8182
3034.9848
3039.8679
3042.6947
3047.2949
3049.5640
3056.8336
3080.0986
3103.4103
3105.0531
3113.5448
3124.9044
3131.0293
3133.5283
3138.2262
3151.4558
3167.2942
3189.0283
3199.1797
3202.9773
3252.4234
3273.3331
3280.5808
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.77328865
Eh
Energy
Value
Units
HF
-1513.7732887
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.77328865
Eh
Energy
Value
Units
HF
-1513.7732887
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.84781094
Eh
Energy
Value
Units
HF
-1513.8478109
Eh
Report data
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