GENERAL INFO
Title:
pyrifenox_E_CONF47_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214536
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:
-1646.04653796
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.04653796
Eh
Zero-point correction
0.231825
Eh
Thermal correction to Energy
0.249261
Eh
Thermal correction to Enthalpy
0.250206
Eh
Thermal correction to Gibbs Free Energy
0.182827
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
-1645.796332
Eh
Sum of electronic and thermal Free Energies
-1645.863711
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.7956
24.6786
31.3349
57.0291
63.8726
102.6854
113.6909
144.5613
170.5319
172.5682
187.9134
201.4036
245.4217
293.1558
312.6463
334.3230
399.6599
403.1497
411.1335
435.2601
447.0374
473.3209
511.1543
527.1037
551.3213
588.8208
639.3097
676.8365
697.4174
730.6968
733.8596
756.7313
807.2400
832.7710
833.4521
859.0583
882.5245
899.1398
946.7361
956.0684
972.9243
976.7266
1008.0272
1040.0487
1046.7913
1064.2279
1067.4128
1099.9653
1117.2013
1144.9007
1169.6641
1171.6791
1190.9683
1211.9687
1215.6333
1241.7252
1279.2375
1290.5840
1299.0037
1326.8077
1342.2732
1375.2103
1408.9399
1456.8977
1461.8522
1477.5385
1493.3257
1501.9835
1504.2503
1508.8489
1586.2117
1609.2850
1623.6904
1627.9473
1680.1234
3018.3324
3074.5327
3087.3978
3123.6402
3126.7653
3134.2646
3147.7675
3176.2363
3191.6778
3191.8691
3208.8741
3214.8968
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.04653796
Eh
Energy
Value
Units
HF
-1646.046538
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.04653796
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:
-1646.10769166
Eh
Energy
Value
Units
HF
-1646.1076917
Eh
Report data
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