GENERAL INFO
Title:
pyrifenox_Z_CONF5_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214316
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C14H12Cl2N2O
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:
-1646.06413110
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06413110
Eh
Zero-point correction
0.231372
Eh
Thermal correction to Energy
0.248947
Eh
Thermal correction to Enthalpy
0.249892
Eh
Thermal correction to Gibbs Free Energy
0.181929
Eh
Sum of electronic and zero-point Energies
-1645.832759
Eh
Sum of electronic and thermal Energies
-1645.815184
Eh
Sum of electronic and thermal Enthalpies
-1645.814240
Eh
Sum of electronic and thermal Free Energies
-1645.882202
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.7550
21.5735
28.7857
36.4984
60.8176
86.5736
124.3982
132.4993
165.3791
172.3259
182.7201
204.0727
243.3602
301.8689
325.3906
343.3561
376.9589
395.0028
406.1098
408.1416
447.3233
457.8272
478.4657
561.3000
582.6019
619.4573
630.9288
642.8701
694.8076
700.2269
728.9076
758.2139
809.7570
819.3520
834.4218
857.9073
877.8334
905.1807
953.0321
959.4050
975.2201
980.1199
1011.8574
1027.0501
1043.2665
1063.5120
1066.0425
1107.7588
1131.1338
1140.3557
1167.6222
1173.1623
1186.3586
1214.6343
1219.4926
1238.6293
1274.3611
1289.8199
1300.6804
1307.1584
1329.8983
1372.0762
1405.2896
1455.5244
1463.7684
1469.4126
1469.7902
1491.5280
1496.7000
1505.6317
1589.4103
1614.2985
1620.8507
1629.0216
1691.9532
3020.5548
3050.1132
3092.0443
3103.9952
3132.8158
3148.3895
3158.8871
3170.4508
3191.4388
3192.7721
3209.3499
3211.8170
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06413110
Eh
Energy
Value
Units
HF
-1646.0641311
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06413110
Eh
Energy
Value
Units
HF
-1646.0641311
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.12427605
Eh
Energy
Value
Units
HF
-1646.124276
Eh
Report data
This HTML file