GENERAL INFO
Title:
pyrifenox_E_CONF34_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214549
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
0.231826
Eh
Thermal correction to Energy
0.249262
Eh
Thermal correction to Enthalpy
0.250206
Eh
Thermal correction to Gibbs Free Energy
0.182829
Eh
Sum of electronic and zero-point Energies
-1645.814712
Eh
Sum of electronic and thermal Energies
-1645.797276
Eh
Sum of electronic and thermal Enthalpies
-1645.796332
Eh
Sum of electronic and thermal Free Energies
-1645.863709
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.8040
24.6871
31.3551
57.0300
63.8825
102.6902
113.6985
144.5675
170.5341
172.5846
187.9374
201.4030
245.4192
293.1607
312.6198
334.3339
399.6612
403.1497
411.1414
435.2711
447.0476
473.3250
511.1683
527.1075
551.3268
588.8178
639.3138
676.8336
697.4028
730.6914
733.8547
756.7403
807.2392
832.7727
833.4570
859.0622
882.5565
899.2074
946.7337
956.0724
972.9294
976.7161
1008.0122
1040.0571
1046.7961
1064.2276
1067.4675
1099.9696
1117.2208
1144.8926
1169.6761
1171.6886
1190.9774
1211.9846
1215.6264
1241.7220
1279.2480
1290.5663
1299.0050
1326.8082
1342.3014
1375.2061
1408.9542
1456.8895
1461.8684
1477.5386
1493.3190
1502.0001
1504.2627
1508.8395
1586.1874
1609.2881
1623.7085
1627.9319
1679.9788
3018.3005
3074.5658
3087.3433
3123.6887
3126.7538
3134.2883
3147.7911
3176.2504
3191.6878
3191.8861
3208.8605
3214.8411
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:
-1646.10769161
Eh
Energy
Value
Units
HF
-1646.1076916
Eh
Report data
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