GENERAL INFO
Title:
oxpoconazole_CONF209_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214728
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
n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.78006089
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.78006089
Eh
Zero-point correction
0.406013
Eh
Thermal correction to Energy
0.429676
Eh
Thermal correction to Enthalpy
0.430620
Eh
Thermal correction to Gibbs Free Energy
0.349921
Eh
Sum of electronic and zero-point Energies
-1513.374048
Eh
Sum of electronic and thermal Energies
-1513.350385
Eh
Sum of electronic and thermal Enthalpies
-1513.349441
Eh
Sum of electronic and thermal Free Energies
-1513.430140
Eh
IR spectrum
Selected frequency:
.... select ....
Base
6.1330
18.1065
33.5645
41.6476
57.4176
63.5083
75.8107
88.7146
108.3145
122.3948
172.4433
185.2305
208.7525
218.3024
226.5228
246.6337
248.0880
260.0326
265.7553
273.0644
280.2620
302.1692
323.3744
362.2132
371.2362
386.2584
391.9986
398.0565
418.7727
431.3191
442.2179
490.5412
504.1240
542.0713
560.1723
565.9313
624.2406
631.5643
644.0542
655.9677
674.6606
703.1125
731.0688
771.6755
774.4831
780.4554
805.2319
814.5973
830.5197
838.1265
839.5071
849.4508
878.1000
885.7805
904.1062
922.2516
940.5353
949.2625
960.4298
966.7178
972.9432
987.5049
993.9854
1014.2586
1026.3102
1034.6605
1046.2956
1062.7083
1069.2816
1076.5536
1086.8116
1091.8747
1107.6079
1123.8659
1126.0592
1145.0461
1193.8851
1205.8609
1208.7522
1219.2456
1221.5630
1232.4656
1249.1885
1263.5193
1269.4811
1283.2157
1290.3687
1313.7921
1316.1640
1327.2065
1347.0206
1351.0672
1365.1443
1369.7988
1384.7673
1401.5880
1405.7658
1412.2295
1413.3335
1416.2621
1433.2123
1471.4115
1474.4200
1483.4019
1486.7107
1487.3449
1491.0781
1493.1334
1496.5208
1502.5329
1503.3544
1517.0464
1522.3085
1535.5220
1611.2531
1628.4156
1679.3032
3025.7600
3026.4602
3034.3929
3038.3526
3039.1985
3056.2692
3060.3411
3064.5944
3081.0806
3096.6447
3101.4993
3117.7747
3122.6406
3125.3528
3131.4635
3133.5644
3145.9062
3165.9864
3169.8078
3194.9311
3196.7123
3240.2925
3255.4264
3282.9873
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.78006089
Eh
Energy
Value
Units
HF
-1513.7800609
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.78006089
Eh
Energy
Value
Units
HF
-1513.7800609
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.85489643
Eh
Energy
Value
Units
HF
-1513.8548964
Eh
Report data
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