GENERAL INFO
Title:
penconazole_CONF23_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202685
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:
-1589.35034952
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.35034952
Eh
Zero-point correction
0.263306
Eh
Thermal correction to Energy
0.280356
Eh
Thermal correction to Enthalpy
0.281300
Eh
Thermal correction to Gibbs Free Energy
0.215350
Eh
Sum of electronic and zero-point Energies
-1589.087043
Eh
Sum of electronic and thermal Energies
-1589.069994
Eh
Sum of electronic and thermal Enthalpies
-1589.069049
Eh
Sum of electronic and thermal Free Energies
-1589.134999
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.7304
29.0616
36.7256
51.3350
70.6876
84.3207
130.3198
157.8215
171.2060
176.1085
180.1321
206.4483
236.0729
282.2431
334.7042
377.1610
383.4336
400.7849
411.3524
429.6165
478.8745
485.9404
536.3507
581.6600
659.7692
664.0091
691.4580
703.6249
739.3202
745.7939
776.5531
822.2166
836.0325
869.9504
874.7889
883.9965
887.2564
904.0711
945.7592
976.2165
982.8130
996.2635
1017.9448
1040.1496
1057.2326
1079.7918
1117.0122
1121.5266
1136.1310
1144.9083
1170.0791
1196.9863
1223.9372
1229.6328
1258.6800
1276.1511
1284.3638
1302.4758
1306.2345
1331.8543
1350.9184
1368.5512
1379.8337
1383.0073
1400.7398
1402.8844
1414.4911
1425.8633
1473.9642
1479.7409
1483.8032
1491.7339
1496.1416
1502.4586
1505.5373
1531.6036
1594.7716
1623.1067
3013.5634
3014.8099
3021.4544
3041.9722
3055.6951
3076.2272
3081.1827
3086.0449
3110.5063
3140.1994
3187.7428
3206.3041
3214.7078
3247.8950
3263.5212
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.35034952
Eh
Energy
Value
Units
HF
-1589.3503495
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.35034952
Eh
Energy
Value
Units
HF
-1589.3503495
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.40533181
Eh
Energy
Value
Units
HF
-1589.4053318
Eh
Report data
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