GENERAL INFO
Title:
pyrifenox_E_CONF16_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214561
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.04415703
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.04415703
Eh
Zero-point correction
0.231546
Eh
Thermal correction to Energy
0.249051
Eh
Thermal correction to Enthalpy
0.249995
Eh
Thermal correction to Gibbs Free Energy
0.182530
Eh
Sum of electronic and zero-point Energies
-1645.812611
Eh
Sum of electronic and thermal Energies
-1645.795106
Eh
Sum of electronic and thermal Enthalpies
-1645.794162
Eh
Sum of electronic and thermal Free Energies
-1645.861627
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.7738
30.7013
37.9774
41.8458
58.0673
92.4770
101.6275
148.2895
169.1696
177.1376
178.5947
207.5351
243.9283
291.7096
319.1425
335.5910
400.9578
401.7868
406.8127
419.8354
448.1193
475.8959
506.2524
530.7785
549.5034
586.3910
639.5708
678.6534
699.6625
728.7836
738.3028
748.7840
803.6871
829.4690
836.5888
854.6482
886.0235
901.5411
948.2528
955.4075
970.3720
971.6148
1002.9168
1042.9451
1045.2678
1064.7841
1067.6641
1101.2298
1117.0842
1144.8969
1170.7212
1171.9112
1184.2324
1211.0443
1218.0649
1239.2265
1279.1166
1289.9437
1296.6186
1318.6654
1337.5774
1373.1924
1405.4925
1457.7780
1462.3377
1477.3702
1488.3737
1503.6227
1504.5250
1508.1441
1586.8322
1611.8556
1623.8908
1629.6589
1691.7453
3019.4362
3047.1843
3089.2111
3121.7166
3128.8432
3146.1217
3149.6260
3160.8666
3172.4127
3186.9144
3205.8468
3214.5840
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.04415703
Eh
Energy
Value
Units
HF
-1646.044157
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.04415703
Eh
Energy
Value
Units
HF
-1646.044157
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.10543627
Eh
Energy
Value
Units
HF
-1646.1054363
Eh
Report data
This HTML file