GENERAL INFO
Title:
oxpoconazole_CONF116_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/215114
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:
-1513.75024829
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75024829
Eh
Zero-point correction
0.406807
Eh
Thermal correction to Energy
0.430284
Eh
Thermal correction to Enthalpy
0.431228
Eh
Thermal correction to Gibbs Free Energy
0.352008
Eh
Sum of electronic and zero-point Energies
-1513.343442
Eh
Sum of electronic and thermal Energies
-1513.319964
Eh
Sum of electronic and thermal Enthalpies
-1513.319020
Eh
Sum of electronic and thermal Free Energies
-1513.398241
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.1439
25.1360
26.7486
48.0530
51.9193
67.4458
75.1191
84.7488
96.5821
138.1029
170.5593
200.3893
215.2872
219.1871
249.1722
252.7720
261.0191
271.0234
275.8816
280.9055
299.8811
305.1209
327.9468
363.6340
370.0329
386.9000
389.5326
399.0329
419.0793
431.7403
444.2420
487.1607
503.2793
539.8677
558.0903
562.8057
631.0674
638.6126
647.3645
652.8332
673.6359
694.9548
735.2163
745.6610
771.7675
774.5143
815.5154
817.4082
824.9235
829.5654
840.3580
849.3819
871.4675
887.1318
901.9933
918.8000
933.4108
947.0554
954.1760
962.8098
975.4832
982.9781
997.0823
1031.1859
1033.9895
1038.2183
1044.8144
1054.5521
1070.7931
1077.6973
1087.2288
1102.2686
1124.9850
1133.0003
1143.7194
1160.9201
1194.1263
1206.4962
1209.8022
1213.8199
1220.3997
1222.4869
1234.7883
1270.7668
1273.2363
1285.0377
1291.9170
1306.8503
1317.7333
1327.3097
1338.4458
1347.7946
1365.1275
1371.0719
1385.1895
1401.2772
1404.3942
1409.2511
1423.6213
1425.5674
1438.1607
1480.9379
1489.7524
1496.3150
1498.7681
1499.9323
1502.7593
1504.5516
1505.4679
1509.1670
1522.1542
1522.6253
1533.2373
1534.5990
1610.2486
1634.9213
1741.7100
3023.7484
3031.0441
3035.2891
3037.8424
3041.1258
3054.9096
3061.0348
3068.3632
3082.9677
3093.2324
3098.3446
3118.0970
3121.5563
3122.7888
3133.0920
3143.4983
3149.4324
3161.3935
3164.3568
3196.8853
3197.9549
3237.5905
3248.6922
3280.2908
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75024829
Eh
Energy
Value
Units
HF
-1513.7502483
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75024829
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:
-1513.82663706
Eh
Energy
Value
Units
HF
-1513.8266371
Eh
Report data
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