GENERAL INFO
Title:
penconazole_CONF7_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202669
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:
-1589.35207255
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.35207255
Eh
Zero-point correction
0.263290
Eh
Thermal correction to Energy
0.280235
Eh
Thermal correction to Enthalpy
0.281179
Eh
Thermal correction to Gibbs Free Energy
0.216246
Eh
Sum of electronic and zero-point Energies
-1589.088783
Eh
Sum of electronic and thermal Energies
-1589.071838
Eh
Sum of electronic and thermal Enthalpies
-1589.070894
Eh
Sum of electronic and thermal Free Energies
-1589.135826
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.6836
36.1902
43.1637
55.1733
79.3662
88.6583
138.4522
149.1770
170.5314
174.0303
176.3503
215.3798
253.5085
304.4451
332.9383
355.8062
379.5897
395.7353
413.7613
420.8960
461.5192
524.7410
535.1019
592.6644
640.3972
664.7803
690.8384
693.6520
736.3841
743.0706
777.7337
815.6164
841.0598
868.9814
882.9069
885.0423
895.2100
901.1640
947.0035
974.9819
983.9077
1004.5604
1022.3492
1049.7537
1056.0843
1077.2832
1114.3320
1122.3741
1132.4622
1143.7645
1170.9772
1187.0958
1219.6888
1228.2571
1246.3996
1282.1718
1290.4448
1300.0877
1305.0600
1332.8194
1335.0456
1375.0409
1379.5961
1388.3790
1400.0483
1405.0254
1414.4325
1421.5440
1473.4075
1480.1920
1482.7133
1490.2161
1493.8970
1502.6417
1503.3325
1531.6952
1593.8520
1623.0843
3012.9065
3016.0508
3018.1656
3044.0068
3052.4704
3074.9779
3075.7883
3090.8816
3102.8461
3130.7486
3181.6341
3204.4282
3214.5894
3247.3466
3256.3283
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.35207255
Eh
Energy
Value
Units
HF
-1589.3520726
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.35207255
Eh
Energy
Value
Units
HF
-1589.3520726
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.40697107
Eh
Energy
Value
Units
HF
-1589.4069711
Eh
Report data
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