GENERAL INFO
Title:
propiconazole_RS_CONF30_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202151
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C15H17Cl2N3O2
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:
-1817.27098417
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27098417
Eh
Zero-point correction
0.306235
Eh
Thermal correction to Energy
0.326692
Eh
Thermal correction to Enthalpy
0.327636
Eh
Thermal correction to Gibbs Free Energy
0.253027
Eh
Sum of electronic and zero-point Energies
-1816.964749
Eh
Sum of electronic and thermal Energies
-1816.944292
Eh
Sum of electronic and thermal Enthalpies
-1816.943348
Eh
Sum of electronic and thermal Free Energies
-1817.017957
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.3512
21.5372
28.0271
45.8618
48.2550
59.2000
66.9367
93.3679
103.5911
157.7989
168.9056
172.3692
198.8522
204.6798
248.6032
272.3133
283.4607
299.9080
316.5453
341.8380
361.1630
397.9974
404.2602
445.9727
452.8966
463.2767
508.7240
544.2691
565.8450
628.2663
655.9097
665.2035
681.8885
690.7887
733.2089
741.6493
774.9706
794.1401
810.4221
838.9670
848.1167
872.7756
877.2727
886.6792
898.8280
902.3836
909.4976
946.7167
989.1578
1007.2735
1011.8257
1012.7125
1026.1519
1034.8295
1059.0494
1064.0550
1089.8222
1108.5055
1117.7685
1129.0055
1141.4161
1161.4549
1163.7181
1180.8168
1196.2208
1226.6984
1227.8918
1243.0149
1269.7044
1286.6213
1288.3373
1297.5681
1308.3174
1331.1965
1337.8639
1368.5835
1377.6593
1382.4650
1386.8567
1390.1023
1406.4442
1414.8560
1428.6962
1459.4892
1463.0827
1477.8181
1480.4741
1489.0778
1492.3649
1499.6377
1509.6624
1532.2635
1592.7226
1619.1021
3006.9376
3012.0337
3016.2874
3017.7032
3040.4931
3042.2089
3056.2872
3072.5109
3098.6673
3104.1352
3107.2230
3170.5827
3202.7047
3211.1894
3217.3400
3248.8146
3264.6635
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27098417
Eh
Energy
Value
Units
HF
-1817.2709842
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27098417
Eh
Energy
Value
Units
HF
-1817.2709842
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34177476
Eh
Energy
Value
Units
HF
-1817.3417748
Eh
Report data
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