GENERAL INFO
Title:
propiconazole_RR_CONF25_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202478
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:
-1817.27135659
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27135659
Eh
Zero-point correction
0.306461
Eh
Thermal correction to Energy
0.326733
Eh
Thermal correction to Enthalpy
0.327677
Eh
Thermal correction to Gibbs Free Energy
0.254355
Eh
Sum of electronic and zero-point Energies
-1816.964896
Eh
Sum of electronic and thermal Energies
-1816.944623
Eh
Sum of electronic and thermal Enthalpies
-1816.943679
Eh
Sum of electronic and thermal Free Energies
-1817.017001
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.3878
24.7093
32.7919
38.7107
54.4981
64.6078
79.6055
111.0349
133.7006
159.9436
166.7006
173.9257
189.7254
201.3835
241.1722
282.8121
287.7689
306.4301
333.0332
344.7929
368.3616
400.7847
406.5280
441.5338
464.3246
480.9931
505.6217
524.8710
565.4273
627.8550
650.8984
666.8060
682.5550
691.0655
737.7713
742.5013
759.1699
778.3008
810.4047
835.2355
846.5772
871.7074
881.9085
885.1252
899.0568
905.9223
922.1440
947.3198
983.9066
997.0010
1014.8010
1018.3977
1022.3584
1032.2194
1046.3026
1068.1615
1085.0078
1103.9962
1116.1802
1141.5139
1141.9406
1151.9595
1159.6838
1179.1252
1189.5349
1227.5551
1240.5144
1247.3775
1267.3734
1285.1886
1288.0220
1294.9718
1308.0485
1331.5426
1333.7856
1365.0835
1373.5420
1380.4301
1383.1928
1389.8819
1405.4563
1411.8541
1423.8736
1464.5763
1465.8728
1477.9273
1479.2328
1489.7689
1491.2072
1496.5926
1506.9181
1532.7020
1592.3344
1618.6286
3010.6066
3014.6407
3019.8446
3026.1762
3047.5981
3050.2393
3066.9331
3076.1226
3081.8757
3102.4187
3131.7911
3168.0023
3200.9844
3212.8980
3219.3285
3248.5078
3266.8203
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27135659
Eh
Energy
Value
Units
HF
-1817.2713566
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27135659
Eh
Energy
Value
Units
HF
-1817.2713566
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34213441
Eh
Energy
Value
Units
HF
-1817.3421344
Eh
Report data
This HTML file