GENERAL INFO
Title:
penconazole_CONF16_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202690
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:
-1589.35074335
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.35074335
Eh
Zero-point correction
0.263214
Eh
Thermal correction to Energy
0.280127
Eh
Thermal correction to Enthalpy
0.281072
Eh
Thermal correction to Gibbs Free Energy
0.216254
Eh
Sum of electronic and zero-point Energies
-1589.087530
Eh
Sum of electronic and thermal Energies
-1589.070616
Eh
Sum of electronic and thermal Enthalpies
-1589.069672
Eh
Sum of electronic and thermal Free Energies
-1589.134489
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.7289
32.6623
47.3382
54.5780
71.3668
108.1477
141.7604
163.7877
171.0963
176.5146
189.7815
209.5988
245.8462
303.7373
335.9032
351.6231
378.7218
393.9486
404.0097
417.8813
464.8168
523.5577
533.2479
592.2436
639.1459
664.5368
687.7784
692.6014
734.0752
740.7816
778.1557
815.1874
832.9819
867.3551
879.0919
881.5449
895.8519
904.4277
945.9711
973.6994
977.8734
1003.7380
1022.7689
1047.3911
1055.7710
1082.6925
1109.5418
1124.5181
1134.0609
1142.4413
1168.0011
1189.2724
1219.5586
1227.2769
1245.4814
1277.8490
1290.2641
1296.0997
1303.2939
1330.3401
1336.5454
1374.9760
1376.7003
1388.1731
1391.2907
1399.2581
1415.2590
1428.2660
1477.6277
1479.7776
1485.8395
1490.2233
1495.4764
1498.9389
1499.5688
1531.2260
1592.1103
1619.7905
3015.1995
3016.5264
3017.7067
3045.5450
3065.0452
3074.5411
3081.7935
3085.8132
3088.7499
3142.8024
3182.0206
3207.5633
3209.8408
3246.8015
3256.2010
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.35074335
Eh
Energy
Value
Units
HF
-1589.3507433
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.35074335
Eh
Energy
Value
Units
HF
-1589.3507433
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.40549987
Eh
Energy
Value
Units
HF
-1589.4054999
Eh
Report data
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