GENERAL INFO
Title:
oxpoconazole_CONF248_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214708
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:
-1513.77988946
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.77988946
Eh
Zero-point correction
0.406299
Eh
Thermal correction to Energy
0.429754
Eh
Thermal correction to Enthalpy
0.430698
Eh
Thermal correction to Gibbs Free Energy
0.351685
Eh
Sum of electronic and zero-point Energies
-1513.373591
Eh
Sum of electronic and thermal Energies
-1513.350135
Eh
Sum of electronic and thermal Enthalpies
-1513.349191
Eh
Sum of electronic and thermal Free Energies
-1513.428205
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.7153
28.3758
31.7842
41.8671
54.8741
68.6175
82.8989
92.0276
113.1201
135.1822
175.8291
183.7679
215.0977
225.0466
237.0809
249.8067
259.9128
261.2730
267.4087
280.0053
287.5428
317.0806
330.1351
362.2240
371.1686
378.7243
393.3799
402.1740
418.2551
430.8376
445.4508
492.1890
503.5849
543.4867
558.1242
595.6827
609.1661
632.2671
644.6257
659.6383
665.7691
680.3401
731.7942
748.7155
777.7848
782.4039
807.4345
816.0511
829.0925
837.1496
853.1676
859.4809
878.1274
886.9374
894.7765
921.6587
941.7619
951.4395
961.6455
969.8555
978.0196
986.0797
993.3437
1021.5433
1026.1733
1039.3421
1046.0472
1055.7262
1073.1038
1079.1047
1088.0447
1091.6844
1115.1909
1125.2770
1139.8459
1161.0633
1192.6547
1203.7318
1205.1266
1214.7161
1217.9141
1223.9854
1233.6987
1253.3219
1272.3202
1282.2675
1291.9754
1311.9517
1316.0736
1324.2930
1339.6237
1351.3310
1366.0114
1366.6293
1390.6591
1402.6958
1404.9429
1412.9527
1416.3208
1418.6447
1432.6405
1473.0795
1479.5113
1481.5416
1486.8772
1488.6601
1490.8300
1493.3037
1497.5915
1502.8450
1506.0874
1516.5678
1521.0433
1538.7506
1611.4201
1628.3837
1686.4171
3026.0207
3032.3724
3034.9020
3039.7870
3044.9961
3050.0325
3056.1779
3064.5022
3074.8410
3097.4863
3100.7849
3104.4018
3115.5699
3122.1167
3130.5030
3134.1934
3140.9677
3165.1315
3169.1246
3195.5758
3196.8444
3241.2683
3271.1295
3275.9764
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.77988946
Eh
Energy
Value
Units
HF
-1513.7798895
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.77988946
Eh
Energy
Value
Units
HF
-1513.7798895
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.85459688
Eh
Energy
Value
Units
HF
-1513.8545969
Eh
Report data
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