GENERAL INFO
Title:
propiconazole_RR_CONF8_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202444
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:
-1817.27163488
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27163488
Eh
Zero-point correction
0.306628
Eh
Thermal correction to Energy
0.326907
Eh
Thermal correction to Enthalpy
0.327852
Eh
Thermal correction to Gibbs Free Energy
0.254820
Eh
Sum of electronic and zero-point Energies
-1816.965007
Eh
Sum of electronic and thermal Energies
-1816.944727
Eh
Sum of electronic and thermal Enthalpies
-1816.943783
Eh
Sum of electronic and thermal Free Energies
-1817.016815
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.8943
26.0250
40.9267
46.7570
58.0927
79.5902
96.8966
102.0543
130.7095
155.4669
164.9649
170.3955
174.0965
207.3627
237.0846
254.0694
277.8382
290.1260
332.8042
342.5153
354.1232
401.4644
410.3099
439.1877
464.4793
479.7207
507.3543
534.9564
567.8000
628.7315
665.1345
682.4126
691.2494
700.0547
737.6333
747.2619
764.0549
776.7203
811.6635
841.9587
858.9979
878.1673
884.1478
887.7843
901.3637
904.0893
920.1275
947.0909
989.6632
1001.2524
1003.6375
1017.4588
1029.9893
1033.1256
1050.1592
1062.4642
1086.5533
1089.8566
1117.4721
1137.9724
1141.4921
1165.0802
1173.1544
1180.1877
1202.8957
1226.5801
1238.4069
1246.8627
1271.9655
1287.7432
1291.3827
1300.8126
1307.8560
1329.9608
1333.0464
1356.7284
1368.6742
1381.0431
1389.5085
1393.2734
1405.3446
1409.3210
1413.7910
1462.0141
1475.4976
1479.0627
1485.2618
1486.1120
1494.7565
1499.7034
1513.9605
1532.6526
1593.1153
1619.6704
3006.4754
3013.0658
3022.0935
3030.2722
3034.3550
3051.6937
3068.3910
3076.6787
3078.6884
3104.6526
3127.4678
3170.9623
3200.0484
3212.4681
3213.6900
3248.8775
3263.9620
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27163488
Eh
Energy
Value
Units
HF
-1817.2716349
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27163488
Eh
Energy
Value
Units
HF
-1817.2716349
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34257428
Eh
Energy
Value
Units
HF
-1817.3425743
Eh
Report data
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