GENERAL INFO
Title:
propiconazole_RR_CONF78_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202445
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:
-1817.27304524
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27304524
Eh
Zero-point correction
0.306240
Eh
Thermal correction to Energy
0.326639
Eh
Thermal correction to Enthalpy
0.327583
Eh
Thermal correction to Gibbs Free Energy
0.253914
Eh
Sum of electronic and zero-point Energies
-1816.966805
Eh
Sum of electronic and thermal Energies
-1816.946406
Eh
Sum of electronic and thermal Enthalpies
-1816.945462
Eh
Sum of electronic and thermal Free Energies
-1817.019131
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.7994
27.8165
42.4089
48.9731
57.1893
71.3006
82.2614
103.4449
110.7047
150.8161
161.7534
170.5286
196.9332
206.3387
245.8820
254.4976
259.0410
290.9834
333.3163
340.7913
374.0864
380.9276
401.1159
412.3842
460.0674
490.4906
500.3489
531.0181
573.9556
631.2584
657.7291
674.1087
678.7083
690.9169
715.7980
745.3880
757.9668
793.6968
816.8290
842.8206
857.1523
876.1875
886.4779
896.3000
902.4815
904.9591
915.1708
946.5468
978.6296
988.9218
1011.4607
1019.3226
1024.5341
1039.2704
1057.9204
1068.8623
1078.5312
1106.8719
1116.9982
1142.2123
1144.0201
1156.9557
1166.9234
1179.7386
1208.0968
1225.8977
1232.2380
1245.3015
1269.6333
1288.0957
1288.8953
1293.8016
1307.9336
1330.2909
1335.8569
1352.1852
1374.9969
1389.2582
1389.9392
1399.6669
1406.7839
1409.1138
1430.6710
1463.1010
1463.5375
1477.2625
1480.8211
1486.2216
1492.9544
1497.5540
1501.7897
1532.4809
1591.9805
1619.4232
3008.8366
3012.1629
3014.5157
3016.8312
3026.6633
3040.4540
3058.3234
3075.3311
3077.3672
3106.9351
3131.0089
3164.0860
3200.9909
3212.6501
3213.9502
3248.5791
3264.6461
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27304524
Eh
Energy
Value
Units
HF
-1817.2730452
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27304524
Eh
Energy
Value
Units
HF
-1817.2730452
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34393249
Eh
Energy
Value
Units
HF
-1817.3439325
Eh
Report data
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