GENERAL INFO
Title:
pyrifenox_E_CONF64_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214396
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
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.05865106
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.05865106
Eh
Zero-point correction
0.232218
Eh
Thermal correction to Energy
0.249663
Eh
Thermal correction to Enthalpy
0.250607
Eh
Thermal correction to Gibbs Free Energy
0.183456
Eh
Sum of electronic and zero-point Energies
-1645.826433
Eh
Sum of electronic and thermal Energies
-1645.808988
Eh
Sum of electronic and thermal Enthalpies
-1645.808044
Eh
Sum of electronic and thermal Free Energies
-1645.875195
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.3876
34.3894
37.6233
46.1274
70.8161
93.1094
112.0692
145.6468
170.3540
175.3738
192.6749
198.2834
239.9022
295.4237
309.6525
339.8957
396.7144
404.0119
410.6167
427.5999
447.2726
474.1000
506.5048
526.5358
550.3320
589.6201
639.3963
672.4030
695.4152
727.1672
735.2255
758.1045
806.6965
828.9920
835.3728
859.9239
882.5622
890.3805
948.7079
962.1821
979.5286
982.2548
1013.9766
1039.1233
1042.7468
1048.7560
1062.9084
1093.2975
1109.3053
1139.0643
1165.5100
1172.6213
1192.1540
1210.0719
1216.6227
1238.1513
1275.0898
1288.2762
1299.5042
1325.2910
1349.1768
1375.5495
1405.6595
1456.3532
1460.9924
1466.0477
1477.6989
1485.6061
1497.2292
1505.9400
1586.8024
1613.5071
1619.3207
1628.0222
1846.8349
3026.4453
3075.0028
3099.6659
3126.4474
3138.2733
3169.0468
3174.0438
3178.5540
3197.8008
3198.2811
3213.2614
3215.3895
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.05865106
Eh
Energy
Value
Units
HF
-1646.0586511
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.05865106
Eh
Energy
Value
Units
HF
-1646.0586511
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.11846510
Eh
Energy
Value
Units
HF
-1646.1184651
Eh
Report data
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