GENERAL INFO
Title:
propiconazole_RR_CONF54_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202457
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:
-1817.27151935
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27151935
Eh
Zero-point correction
0.306559
Eh
Thermal correction to Energy
0.326758
Eh
Thermal correction to Enthalpy
0.327702
Eh
Thermal correction to Gibbs Free Energy
0.255233
Eh
Sum of electronic and zero-point Energies
-1816.964961
Eh
Sum of electronic and thermal Energies
-1816.944762
Eh
Sum of electronic and thermal Enthalpies
-1816.943817
Eh
Sum of electronic and thermal Free Energies
-1817.016286
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.0959
26.8710
40.0196
50.5343
64.0705
84.3928
94.9463
120.0192
125.8107
153.4740
162.9021
171.2338
200.5458
207.8725
245.4937
254.4481
270.6844
285.2933
324.4788
359.8401
371.8739
392.2851
401.2011
418.0787
463.8147
487.7168
503.1266
516.5809
574.2963
635.3666
670.1445
678.7128
691.2479
713.9153
740.7041
747.2240
775.2500
794.2384
806.6322
842.8264
844.4852
881.7343
887.5585
890.4071
898.3259
904.3334
926.0138
947.2691
966.1047
975.6765
988.5160
1005.6731
1021.3853
1036.1370
1053.3898
1057.8849
1073.0061
1092.0301
1116.9652
1131.9312
1143.2513
1150.6875
1165.4453
1172.9338
1204.0604
1227.8381
1233.8859
1250.7513
1266.9564
1285.2642
1288.7850
1289.5578
1307.3283
1321.4141
1337.1394
1344.2530
1374.5647
1382.2513
1389.3871
1402.1527
1406.5095
1408.5687
1413.8083
1466.6573
1472.1866
1476.3819
1482.5335
1487.6136
1492.6120
1499.3342
1521.9599
1533.1648
1591.5571
1619.9615
3010.0828
3012.9989
3016.6485
3045.6588
3048.7018
3058.2685
3075.4381
3077.8652
3083.4067
3102.7723
3120.5836
3160.5341
3202.5512
3214.3697
3224.7877
3246.8788
3262.2871
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27151935
Eh
Energy
Value
Units
HF
-1817.2715194
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27151935
Eh
Energy
Value
Units
HF
-1817.2715194
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34246891
Eh
Energy
Value
Units
HF
-1817.3424689
Eh
Report data
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