GENERAL INFO
Title:
penconazole_CONF1_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202697
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C13H15Cl2N3
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:
-1589.35108943
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.35108943
Eh
Zero-point correction
0.262799
Eh
Thermal correction to Energy
0.279995
Eh
Thermal correction to Enthalpy
0.280939
Eh
Thermal correction to Gibbs Free Energy
0.214278
Eh
Sum of electronic and zero-point Energies
-1589.088290
Eh
Sum of electronic and thermal Energies
-1589.071094
Eh
Sum of electronic and thermal Enthalpies
-1589.070150
Eh
Sum of electronic and thermal Free Energies
-1589.136811
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.4583
26.6518
41.3665
56.2317
68.0277
85.5797
106.1281
133.0043
169.3773
170.9737
201.9994
210.0495
255.0091
278.7603
296.8759
341.9168
374.4531
392.9993
405.3026
413.5318
455.9896
522.3307
550.8177
593.5070
641.2144
665.0643
691.3016
694.9590
733.1157
746.4205
766.7783
811.8347
836.0642
879.1663
883.3048
889.6517
897.1318
911.4308
945.0813
972.7953
978.6279
1018.5557
1030.9507
1050.6349
1052.0439
1068.8884
1113.6950
1128.3547
1134.1848
1142.0083
1170.8525
1188.7650
1221.5779
1226.2143
1252.1103
1278.3699
1295.3135
1298.8668
1310.5875
1329.3639
1336.6923
1352.3893
1381.3348
1391.5431
1399.3809
1404.5180
1408.5600
1419.2396
1470.4699
1477.1830
1486.0554
1487.6901
1491.7322
1501.8880
1504.4788
1531.8735
1595.3911
1623.2705
3009.0729
3011.9921
3016.3817
3034.6360
3052.7154
3073.4630
3076.6971
3077.4715
3083.7703
3131.5025
3181.2456
3206.0376
3213.0969
3247.0629
3257.1196
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.35108943
Eh
Energy
Value
Units
HF
-1589.3510894
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.35108943
Eh
Energy
Value
Units
HF
-1589.3510894
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.40601523
Eh
Energy
Value
Units
HF
-1589.4060152
Eh
Report data
This HTML file