GENERAL INFO
Title:
penconazole_CONF15_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202691
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:
-1589.34994175
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.34994175
Eh
Zero-point correction
0.263226
Eh
Thermal correction to Energy
0.280143
Eh
Thermal correction to Enthalpy
0.281087
Eh
Thermal correction to Gibbs Free Energy
0.215919
Eh
Sum of electronic and zero-point Energies
-1589.086715
Eh
Sum of electronic and thermal Energies
-1589.069799
Eh
Sum of electronic and thermal Enthalpies
-1589.068854
Eh
Sum of electronic and thermal Free Energies
-1589.134023
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.1299
32.0772
39.1411
54.9564
79.8378
98.9527
118.5406
164.7868
166.9176
173.4924
188.0954
222.9130
261.4769
272.7437
333.9362
364.1708
396.1737
398.5702
413.7210
429.8928
464.6563
531.9770
561.6844
601.9590
628.7798
659.1926
685.0615
691.5580
724.5299
765.5479
774.1203
822.0373
835.5114
872.4570
880.4349
881.5287
897.3025
908.8972
935.9688
948.2031
978.0381
983.2850
1031.2213
1041.3645
1055.7286
1074.4524
1113.3936
1117.8931
1128.5194
1140.7025
1177.5328
1193.9455
1220.9362
1230.8534
1251.1586
1274.1746
1289.3401
1298.1945
1308.4246
1325.4962
1335.4940
1366.2590
1378.0827
1384.9137
1400.0639
1405.3430
1412.7613
1419.4823
1463.3637
1479.7380
1485.4923
1489.2854
1498.6525
1501.4340
1509.1448
1529.5315
1594.6110
1623.3473
3013.3092
3015.4235
3020.5298
3048.2706
3060.3167
3073.9368
3075.1577
3081.3469
3086.7529
3131.5966
3192.2547
3207.7580
3214.4297
3246.4615
3257.8592
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.34994175
Eh
Energy
Value
Units
HF
-1589.3499418
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.34994175
Eh
Energy
Value
Units
HF
-1589.3499418
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.40468448
Eh
Energy
Value
Units
HF
-1589.4046845
Eh
Report data
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