GENERAL INFO
Title:
oxpoconazole_CONF157_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214765
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:
-1513.78031477
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.78031477
Eh
Zero-point correction
0.406141
Eh
Thermal correction to Energy
0.429805
Eh
Thermal correction to Enthalpy
0.430749
Eh
Thermal correction to Gibbs Free Energy
0.350892
Eh
Sum of electronic and zero-point Energies
-1513.374174
Eh
Sum of electronic and thermal Energies
-1513.350510
Eh
Sum of electronic and thermal Enthalpies
-1513.349566
Eh
Sum of electronic and thermal Free Energies
-1513.429423
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.3730
19.9279
31.5852
44.6243
55.0331
62.9650
80.3162
85.8448
104.9258
119.3671
169.0220
182.5734
196.7881
221.2961
227.8013
242.6618
247.5383
258.6881
263.0026
274.6033
279.2896
303.0458
324.9882
363.5442
372.2370
387.3775
393.7942
399.3691
419.2302
431.0669
441.4476
490.4879
507.2314
543.8583
561.2707
565.7983
624.9507
632.2585
644.5644
659.3350
680.5620
702.4784
731.3449
752.9005
772.1320
780.4892
805.1736
816.2946
831.8283
840.2559
851.5819
859.5732
878.5407
886.1769
904.1301
922.8488
942.3187
949.6300
959.5640
966.9325
973.6216
988.1487
995.5198
1012.7489
1026.6273
1032.7690
1047.7884
1065.2069
1067.7327
1078.2278
1091.8408
1092.5344
1108.2236
1123.7687
1127.6077
1145.3949
1193.2134
1206.6058
1210.1169
1220.1725
1221.8398
1231.8322
1247.4489
1262.8179
1270.1929
1280.1568
1292.5540
1315.6923
1316.3160
1327.7468
1350.3094
1352.5651
1365.5529
1369.6040
1386.6566
1402.2324
1407.7680
1412.4079
1416.3474
1418.0873
1433.4313
1472.0460
1474.1020
1481.4517
1487.2627
1487.8194
1490.2446
1491.4615
1495.4382
1502.5828
1503.1685
1517.4519
1523.8890
1537.4031
1611.2302
1628.6300
1680.4187
3027.0587
3029.0815
3034.5325
3038.4317
3039.4726
3056.5214
3061.0183
3065.7444
3080.6470
3096.6756
3101.5345
3115.8794
3122.0494
3125.7726
3132.5712
3134.9037
3148.1793
3165.8227
3170.4649
3195.8921
3197.2209
3239.6563
3262.4191
3275.7230
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.78031477
Eh
Energy
Value
Units
HF
-1513.7803148
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.78031477
Eh
Energy
Value
Units
HF
-1513.7803148
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.85517028
Eh
Energy
Value
Units
HF
-1513.8551703
Eh
Report data
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