GENERAL INFO
Title:
pyrifenox_E_CONF46_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214537
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:
-1646.04653798
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.04653798
Eh
Zero-point correction
0.231825
Eh
Thermal correction to Energy
0.249261
Eh
Thermal correction to Enthalpy
0.250205
Eh
Thermal correction to Gibbs Free Energy
0.182832
Eh
Sum of electronic and zero-point Energies
-1645.814713
Eh
Sum of electronic and thermal Energies
-1645.797277
Eh
Sum of electronic and thermal Enthalpies
-1645.796333
Eh
Sum of electronic and thermal Free Energies
-1645.863706
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.8450
24.7002
31.3505
57.0204
63.8833
102.7139
113.7122
144.5649
170.5441
172.5872
187.9310
201.4038
245.4189
293.1582
312.6465
334.3341
399.6647
403.1530
411.1420
435.2628
447.0430
473.3223
511.1568
527.1055
551.3251
588.8247
639.3117
676.8354
697.4141
730.6955
733.8638
756.7380
807.2399
832.7749
833.4586
859.0616
882.5542
899.1020
946.7334
956.0652
972.9277
976.7228
1008.0210
1040.0453
1046.7878
1064.2227
1067.4776
1099.9812
1117.2096
1144.8922
1169.6682
1171.7047
1190.9757
1211.9872
1215.6225
1241.7188
1279.2402
1290.5576
1298.9880
1326.8099
1342.2785
1375.2059
1408.9459
1456.8854
1461.8840
1477.5431
1493.3184
1501.9860
1504.2712
1508.8387
1586.1880
1609.2777
1623.6905
1627.9268
1680.0603
3018.2658
3074.5346
3087.2962
3123.6525
3126.7161
3134.2816
3147.7728
3176.2397
3191.6741
3191.8751
3208.8556
3214.8436
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.04653798
Eh
Energy
Value
Units
HF
-1646.046538
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.04653798
Eh
Energy
Value
Units
HF
-1646.046538
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.10769151
Eh
Energy
Value
Units
HF
-1646.1076915
Eh
Report data
This HTML file