GENERAL INFO
Title:
oxpoconazole_CONF75_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214951
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C19H24ClN3O2
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:
-1513.75150487
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75150487
Eh
Zero-point correction
0.406760
Eh
Thermal correction to Energy
0.430231
Eh
Thermal correction to Enthalpy
0.431175
Eh
Thermal correction to Gibbs Free Energy
0.351745
Eh
Sum of electronic and zero-point Energies
-1513.344745
Eh
Sum of electronic and thermal Energies
-1513.321274
Eh
Sum of electronic and thermal Enthalpies
-1513.320330
Eh
Sum of electronic and thermal Free Energies
-1513.399759
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.6209
26.0071
29.8291
41.5836
55.9864
69.3698
76.8412
94.6433
111.2666
128.8099
170.2540
205.7587
215.6374
218.2945
232.0345
241.4453
253.6134
265.7842
274.4335
276.5706
292.7011
307.1491
341.5382
363.7315
375.2199
385.3884
395.7531
402.8453
417.9874
435.4291
437.1887
494.9324
505.9167
544.6323
563.9813
586.8519
603.3617
637.2838
647.2233
650.2882
673.2481
676.9055
730.1606
753.9104
772.2322
782.7909
807.4437
817.1616
828.2785
830.4856
837.6969
858.4213
874.7940
885.9932
900.2513
919.5819
940.4766
947.7274
959.6901
967.8496
978.7035
980.8064
995.3912
1022.9749
1032.5462
1040.6507
1047.7525
1059.6860
1076.1719
1082.4749
1089.0448
1100.6999
1113.0952
1131.1584
1133.5124
1146.4414
1201.6969
1204.0611
1212.7951
1219.6114
1222.9871
1233.1527
1251.3617
1261.7136
1273.3360
1285.1786
1290.0164
1306.6325
1316.4009
1328.7482
1344.1516
1353.8860
1365.3039
1374.2782
1381.7006
1402.7993
1404.4932
1409.0902
1420.8168
1424.6698
1439.5294
1480.9607
1489.9985
1494.1734
1496.9667
1500.3588
1503.7883
1506.2094
1507.2831
1511.7713
1522.8196
1523.9692
1530.6948
1535.6293
1612.0924
1635.6577
1740.2731
3002.9516
3023.2787
3031.4433
3038.3292
3040.3130
3051.7752
3058.2303
3063.4490
3077.5060
3092.7535
3104.5304
3105.6208
3112.1025
3120.1144
3133.5298
3145.9699
3149.0376
3158.7948
3163.8333
3196.1729
3197.2954
3238.8218
3251.6734
3283.1831
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75150487
Eh
Energy
Value
Units
HF
-1513.7515049
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75150487
Eh
Energy
Value
Units
HF
-1513.7515049
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.82777439
Eh
Energy
Value
Units
HF
-1513.8277744
Eh
Report data
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