GENERAL INFO
Title:
oxpoconazole_CONF33_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/215012
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:
-1513.75108642
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75108642
Eh
Zero-point correction
0.406876
Eh
Thermal correction to Energy
0.430226
Eh
Thermal correction to Enthalpy
0.431170
Eh
Thermal correction to Gibbs Free Energy
0.353164
Eh
Sum of electronic and zero-point Energies
-1513.344211
Eh
Sum of electronic and thermal Energies
-1513.320861
Eh
Sum of electronic and thermal Enthalpies
-1513.319917
Eh
Sum of electronic and thermal Free Energies
-1513.397922
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.8920
26.9410
35.6571
59.0912
68.4826
75.3457
87.8650
101.1048
105.0105
132.7086
163.4939
197.1431
212.8450
218.1329
241.4411
251.6055
259.9102
263.4526
269.0940
286.4606
290.7914
319.7749
336.1631
356.9085
368.4670
388.7903
396.3440
400.3521
425.2712
433.3580
446.8897
480.1690
501.3298
542.0199
549.1738
564.1770
625.2925
635.2479
647.5110
658.4798
677.5939
684.7860
736.1332
746.3957
771.7100
777.3215
814.5596
822.8100
827.9236
834.5129
842.9953
855.2652
880.3716
884.9546
899.4048
920.5402
933.5161
944.5177
951.9287
966.0160
972.4868
988.3184
996.0716
1027.6890
1031.0628
1035.5139
1047.1784
1054.8523
1069.7807
1080.5005
1088.9754
1101.2810
1125.9347
1130.2907
1142.3970
1158.9150
1191.7459
1203.2110
1212.9431
1214.5690
1218.7010
1225.8242
1231.7713
1267.4289
1273.9074
1282.6111
1290.4705
1303.2929
1315.2506
1321.5211
1332.5876
1350.7748
1364.8269
1367.7561
1377.2799
1392.8653
1401.5023
1404.4513
1423.6799
1425.6428
1438.1702
1481.3541
1489.6342
1494.8064
1498.9107
1500.8078
1501.8202
1505.6319
1507.1799
1512.9819
1522.3174
1522.4565
1528.0185
1539.3707
1611.4565
1634.9503
1742.7869
2995.4747
3023.1366
3031.1872
3037.3048
3039.6638
3053.3721
3061.7946
3062.6697
3082.9397
3093.1071
3100.3113
3112.9525
3131.0034
3132.4240
3136.7928
3145.1385
3155.4030
3156.4084
3176.8691
3195.7730
3212.8618
3239.8432
3254.1402
3278.2070
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75108642
Eh
Energy
Value
Units
HF
-1513.7510864
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75108642
Eh
Energy
Value
Units
HF
-1513.7510864
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.82732884
Eh
Energy
Value
Units
HF
-1513.8273288
Eh
Report data
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