GENERAL INFO
Title:
pyrifenox_E_CONF37_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214547
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:
-1646.04653797
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.04653797
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
0.182829
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
-1645.863709
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.8146
24.6781
31.3450
57.0385
63.8827
102.7239
113.7154
144.5663
170.5373
172.5871
187.9345
201.4006
245.4279
293.1536
312.6443
334.3273
399.6639
403.1475
411.1377
435.2688
447.0450
473.3231
511.1603
527.1039
551.3274
588.8204
639.3107
676.8352
697.4115
730.6967
733.8582
756.7386
807.2413
832.7728
833.4582
859.0621
882.5509
899.1226
946.7313
956.0678
972.9270
976.7271
1008.0279
1040.0478
1046.7910
1064.2266
1067.4737
1099.9772
1117.2166
1144.8954
1169.6713
1171.6993
1190.9756
1211.9857
1215.6225
1241.7187
1279.2417
1290.5599
1298.9940
1326.8044
1342.2810
1375.2082
1408.9450
1456.8897
1461.8807
1477.5421
1493.3177
1501.9918
1504.2690
1508.8391
1586.1862
1609.2810
1623.6941
1627.9297
1680.0292
3018.2766
3074.5518
3087.3092
3123.6677
3126.7306
3134.2786
3147.7698
3176.2406
3191.6808
3191.8737
3208.8590
3214.8511
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.04653797
Eh
Energy
Value
Units
HF
-1646.046538
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.04653797
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:
-1646.10769157
Eh
Energy
Value
Units
HF
-1646.1076916
Eh
Report data
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