GENERAL INFO
Title:
propiconazole_RR_CONF96_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202432
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:
-1817.27265009
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27265009
Eh
Zero-point correction
0.306563
Eh
Thermal correction to Energy
0.326817
Eh
Thermal correction to Enthalpy
0.327761
Eh
Thermal correction to Gibbs Free Energy
0.254706
Eh
Sum of electronic and zero-point Energies
-1816.966087
Eh
Sum of electronic and thermal Energies
-1816.945833
Eh
Sum of electronic and thermal Enthalpies
-1816.944889
Eh
Sum of electronic and thermal Free Energies
-1817.017944
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.9348
27.6806
36.7780
40.4300
57.1973
70.7590
81.2746
102.4517
133.2941
157.5828
168.0875
171.2201
198.1638
203.7433
248.7086
254.4298
279.7356
309.8920
325.9968
359.9563
372.8187
400.8354
402.9797
452.7401
462.0118
473.9645
500.1867
531.7049
572.8882
617.2771
647.0722
672.5053
678.6108
690.8707
716.5424
745.5453
774.1740
794.2591
817.0648
842.7114
860.8024
876.5050
881.0453
885.5219
896.8590
899.0727
917.8174
948.6553
979.2088
988.8547
1010.0526
1019.8844
1023.7443
1030.5156
1055.1305
1065.1613
1075.0634
1112.6935
1117.4240
1144.0187
1146.5677
1148.1303
1162.9161
1174.0216
1207.0970
1227.3057
1232.5236
1245.3276
1266.5852
1288.3488
1289.0848
1294.0989
1307.9296
1332.8802
1340.4282
1363.8858
1374.7221
1381.8868
1387.0341
1401.1746
1406.5790
1413.2872
1432.5329
1465.2695
1465.5384
1475.8771
1480.7861
1491.0017
1493.3200
1499.1571
1501.7360
1532.6839
1591.8767
1619.6265
3012.8745
3014.8473
3020.6030
3023.5115
3036.9923
3048.9726
3061.6164
3075.2889
3086.2692
3107.2723
3130.5953
3165.1820
3200.4880
3212.0685
3213.9357
3246.8243
3263.0541
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27265009
Eh
Energy
Value
Units
HF
-1817.2726501
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27265009
Eh
Energy
Value
Units
HF
-1817.2726501
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34347677
Eh
Energy
Value
Units
HF
-1817.3434768
Eh
Report data
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