GENERAL INFO
Title:
propiconazole_RR_CONF28_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202476
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:
-1817.27180195
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27180195
Eh
Zero-point correction
0.306451
Eh
Thermal correction to Energy
0.326649
Eh
Thermal correction to Enthalpy
0.327593
Eh
Thermal correction to Gibbs Free Energy
0.255298
Eh
Sum of electronic and zero-point Energies
-1816.965351
Eh
Sum of electronic and thermal Energies
-1816.945153
Eh
Sum of electronic and thermal Enthalpies
-1816.944209
Eh
Sum of electronic and thermal Free Energies
-1817.016504
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.1291
26.3530
44.1122
49.6087
74.3294
82.2571
93.6187
111.3526
118.1081
157.0281
169.9897
174.9143
199.8052
201.5965
231.1189
261.5676
278.5231
299.1633
329.4671
347.0627
364.7664
400.2021
402.7447
410.1940
459.8258
498.3492
510.2254
516.2847
562.5013
625.2698
666.9021
680.9676
692.3286
734.1658
738.4874
745.9260
771.9114
780.6839
805.3846
835.1889
855.3389
874.9439
880.0243
882.8126
900.8619
904.9299
928.4129
944.7894
961.8719
985.1653
999.3353
1009.6674
1022.6091
1039.4210
1046.3687
1053.2244
1087.4314
1089.4335
1119.7708
1133.1449
1144.3496
1146.9516
1165.3140
1172.9484
1190.5888
1234.3010
1236.1164
1251.7970
1269.7823
1285.2602
1288.9972
1291.9893
1308.5032
1331.5868
1333.4801
1339.4225
1368.8723
1377.2982
1382.2278
1389.5919
1407.4225
1408.6512
1415.3969
1467.8505
1475.7972
1476.1357
1484.5239
1486.3258
1495.5013
1501.7750
1507.6611
1533.2350
1592.3495
1620.2060
3009.1069
3011.3464
3016.1736
3036.6958
3045.8357
3058.5127
3075.4936
3078.1559
3089.0958
3100.3238
3119.1813
3160.1679
3203.0560
3211.8102
3220.4948
3247.0076
3258.7808
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27180195
Eh
Energy
Value
Units
HF
-1817.2718019
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27180195
Eh
Energy
Value
Units
HF
-1817.2718019
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34276597
Eh
Energy
Value
Units
HF
-1817.342766
Eh
Report data
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