GENERAL INFO
Title:
oxpoconazole_CONF185_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214746
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:
-1513.78006108
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.78006108
Eh
Zero-point correction
0.406014
Eh
Thermal correction to Energy
0.429676
Eh
Thermal correction to Enthalpy
0.430621
Eh
Thermal correction to Gibbs Free Energy
0.349934
Eh
Sum of electronic and zero-point Energies
-1513.374047
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
-1513.430127
Eh
IR spectrum
Selected frequency:
.... select ....
Base
6.1982
18.1265
33.6000
41.6324
57.4247
63.5269
75.8203
88.7273
108.3263
122.3934
172.4878
185.2452
208.7735
218.3066
226.5257
246.6549
248.1119
260.0615
265.7500
273.0691
280.2675
302.1766
323.3764
362.2195
371.2407
386.2609
392.0123
398.0611
418.7722
431.3170
442.2215
490.5483
504.1238
542.0687
560.1697
565.9323
624.2426
631.5578
644.0541
655.9678
674.6558
703.1114
731.0670
771.6843
774.4925
780.4481
805.2290
814.6021
830.5078
838.1169
839.4987
849.4443
878.1075
885.7871
904.1121
922.2524
940.5370
949.2701
960.4333
966.7158
972.9424
987.4991
993.9882
1014.2652
1026.3083
1034.6619
1046.3030
1062.7048
1069.2701
1076.5529
1086.8076
1091.8675
1107.6100
1123.8621
1126.0596
1145.0506
1193.8889
1205.8698
1208.7520
1219.2474
1221.5626
1232.4648
1249.1891
1263.5235
1269.4823
1283.2183
1290.3800
1313.8016
1316.1699
1327.2162
1347.0234
1351.0778
1365.1441
1369.8026
1384.7780
1401.5953
1405.7713
1412.2342
1413.3360
1416.2675
1433.2156
1471.4156
1474.4159
1483.4172
1486.7168
1487.3535
1491.0827
1493.1328
1496.5220
1502.5260
1503.3574
1517.0516
1522.3051
1535.5061
1611.2582
1628.4151
1679.3015
3025.7582
3026.4624
3034.3804
3038.3569
3039.1892
3056.2820
3060.3551
3064.5952
3081.0774
3096.6349
3101.4914
3117.7682
3122.6531
3125.3600
3131.4447
3133.5520
3145.9183
3165.9861
3169.8067
3194.9308
3196.7132
3240.2941
3255.4364
3282.9965
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.78006108
Eh
Energy
Value
Units
HF
-1513.7800611
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.78006108
Eh
Energy
Value
Units
HF
-1513.7800611
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.85489636
Eh
Energy
Value
Units
HF
-1513.8548964
Eh
Report data
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