GENERAL INFO
Title:
oxpoconazole_CONF68_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214959
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:
-1513.75024832
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75024832
Eh
Zero-point correction
0.406809
Eh
Thermal correction to Energy
0.430285
Eh
Thermal correction to Enthalpy
0.431229
Eh
Thermal correction to Gibbs Free Energy
0.352017
Eh
Sum of electronic and zero-point Energies
-1513.343439
Eh
Sum of electronic and thermal Energies
-1513.319963
Eh
Sum of electronic and thermal Enthalpies
-1513.319019
Eh
Sum of electronic and thermal Free Energies
-1513.398232
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.1478
25.1553
26.8284
48.0973
51.9318
67.4623
75.1736
84.7951
96.6112
138.0795
170.5816
200.4085
215.3137
219.1990
249.1833
252.8122
261.0343
271.0256
275.8974
280.9270
299.8920
305.1723
328.0478
363.6461
370.0424
386.9344
389.5372
399.0391
419.0828
431.7483
444.2313
487.1963
503.3076
539.8729
558.0948
562.8330
631.0803
638.6210
647.3653
652.8168
673.6137
694.9627
735.2175
745.6707
771.7538
774.5120
815.5204
817.4022
824.9354
829.5898
840.3662
849.3775
871.4742
887.1468
902.0117
918.8006
933.4168
947.0261
954.1653
962.8156
975.4874
982.9847
997.0974
1031.1895
1033.9929
1038.2326
1044.8428
1054.5707
1070.7870
1077.6861
1087.2338
1102.2772
1125.0044
1133.0097
1143.7307
1160.9535
1194.1181
1206.4945
1209.7792
1213.8234
1220.4024
1222.4957
1234.8103
1270.7846
1273.2465
1285.0543
1291.8887
1306.8332
1317.7217
1327.3078
1338.4636
1347.8011
1365.1364
1371.0939
1385.1764
1401.2963
1404.3993
1409.2806
1423.6368
1425.5944
1438.1590
1480.9299
1489.7412
1496.3209
1498.7730
1499.9509
1502.7655
1504.5481
1505.4888
1509.1554
1522.1599
1522.6290
1533.2565
1534.6188
1610.2383
1634.9187
1741.6513
3023.7284
3031.0456
3035.2964
3037.8024
3041.1679
3054.9169
3061.0088
3068.3918
3082.9216
3093.2376
3098.3352
3118.0955
3121.5773
3122.7784
3133.0049
3143.5834
3149.4909
3161.3862
3164.3531
3196.8756
3197.9449
3237.5913
3248.6964
3280.3187
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75024832
Eh
Energy
Value
Units
HF
-1513.7502483
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75024832
Eh
Energy
Value
Units
HF
-1513.7502483
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.82663838
Eh
Energy
Value
Units
HF
-1513.8266384
Eh
Report data
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