GENERAL INFO
Title:
propiconazole_RR_CONF84_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202440
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:
-1817.27208260
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27208260
Eh
Zero-point correction
0.306322
Eh
Thermal correction to Energy
0.326700
Eh
Thermal correction to Enthalpy
0.327644
Eh
Thermal correction to Gibbs Free Energy
0.254487
Eh
Sum of electronic and zero-point Energies
-1816.965761
Eh
Sum of electronic and thermal Energies
-1816.945382
Eh
Sum of electronic and thermal Enthalpies
-1816.944438
Eh
Sum of electronic and thermal Free Energies
-1817.017595
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.0658
33.6910
37.0579
58.2294
62.8540
72.3919
92.6799
102.3936
133.6949
143.1979
152.6281
169.0697
176.9590
195.0494
241.0072
258.6093
276.9830
297.3721
312.0057
324.4358
374.2619
382.0830
401.5442
412.1987
462.0096
490.0323
504.0256
535.1848
574.2138
639.0773
656.6737
670.4887
679.1461
690.3977
716.7068
747.0107
761.1934
793.6101
815.6632
841.9117
865.4041
875.0861
883.3095
884.3022
894.6735
911.5779
925.5366
947.6455
978.0212
986.9424
995.9544
1023.4116
1028.5227
1036.4476
1057.2427
1064.7912
1071.4133
1103.9122
1117.0368
1140.8640
1150.2506
1164.5672
1168.8386
1182.1843
1206.2722
1224.3448
1230.2996
1244.1429
1271.1186
1287.7913
1288.8151
1304.5732
1307.7348
1329.9391
1336.3907
1352.6763
1369.2159
1390.4640
1394.4862
1397.8292
1405.5753
1409.3893
1425.4370
1459.0349
1474.5453
1477.9154
1485.6969
1486.8876
1492.8300
1498.3328
1501.8697
1532.0199
1591.1285
1619.0718
3008.9846
3013.2292
3016.2170
3020.2110
3027.8863
3034.0003
3064.0632
3076.6738
3079.2596
3109.6781
3133.7898
3166.7219
3203.9185
3212.3422
3219.4748
3247.2412
3266.5464
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27208260
Eh
Energy
Value
Units
HF
-1817.2720826
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27208260
Eh
Energy
Value
Units
HF
-1817.2720826
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34298418
Eh
Energy
Value
Units
HF
-1817.3429842
Eh
Report data
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