GENERAL INFO
Title:
propiconazole_RR_CONF9_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202436
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:
-1817.27161720
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27161720
Eh
Zero-point correction
0.306500
Eh
Thermal correction to Energy
0.326837
Eh
Thermal correction to Enthalpy
0.327781
Eh
Thermal correction to Gibbs Free Energy
0.254242
Eh
Sum of electronic and zero-point Energies
-1816.965117
Eh
Sum of electronic and thermal Energies
-1816.944781
Eh
Sum of electronic and thermal Enthalpies
-1816.943836
Eh
Sum of electronic and thermal Free Energies
-1817.017376
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.3094
24.3932
41.1885
48.6501
52.6403
76.2831
92.5972
98.0513
138.9841
146.4362
166.5775
171.4709
177.6435
201.0558
238.9630
255.7446
282.1858
300.6668
331.2166
334.8559
367.0223
389.1018
401.8483
422.0996
464.1177
488.7942
505.8341
532.5946
567.5763
630.8427
666.5294
668.7520
682.2628
691.2470
738.4427
743.8787
762.7091
772.3101
810.6292
841.9748
858.6602
880.3425
882.9201
885.7020
903.4916
907.1445
928.4027
946.9068
987.5990
993.1955
1012.2773
1015.4186
1028.4417
1037.6638
1054.7124
1061.8133
1085.6328
1098.7994
1117.5512
1141.3431
1146.6843
1162.7895
1173.7846
1180.7612
1191.0915
1226.9934
1242.4532
1246.1277
1272.1980
1287.9959
1289.2716
1302.1446
1308.1828
1329.3356
1333.8054
1351.6790
1368.5101
1385.1472
1390.1241
1396.1942
1405.9456
1409.4439
1416.2536
1465.1713
1475.7011
1481.3918
1485.6856
1486.7924
1493.0599
1499.5495
1507.3624
1532.5669
1592.3830
1619.0492
3007.3733
3013.3780
3020.9219
3021.8257
3031.3147
3034.1990
3064.6981
3076.5648
3079.4457
3104.4621
3137.2418
3171.9342
3204.2622
3211.1471
3220.0361
3248.3385
3264.8923
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27161720
Eh
Energy
Value
Units
HF
-1817.2716172
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27161720
Eh
Energy
Value
Units
HF
-1817.2716172
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34258617
Eh
Energy
Value
Units
HF
-1817.3425862
Eh
Report data
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