GENERAL INFO
Title:
oxpoconazole_CONF79_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214947
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:
-1513.75219203
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75219203
Eh
Zero-point correction
0.406806
Eh
Thermal correction to Energy
0.430206
Eh
Thermal correction to Enthalpy
0.431150
Eh
Thermal correction to Gibbs Free Energy
0.352924
Eh
Sum of electronic and zero-point Energies
-1513.345386
Eh
Sum of electronic and thermal Energies
-1513.321986
Eh
Sum of electronic and thermal Enthalpies
-1513.321042
Eh
Sum of electronic and thermal Free Energies
-1513.399268
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.1453
29.9584
39.9360
56.2533
63.7224
72.7661
80.5460
90.5432
120.1510
136.4405
171.4668
189.4935
206.1631
219.0214
240.7577
249.3274
257.3276
260.7905
265.0132
278.9154
283.1559
317.8422
323.5909
357.9781
371.5580
382.5530
394.2701
400.2341
419.1713
429.1651
446.4071
494.6469
503.1430
544.8911
562.1130
593.6095
611.9297
639.0740
647.7364
650.7130
666.3341
676.2827
733.9347
759.7332
774.9705
780.7138
806.5957
816.8044
826.4208
840.0074
840.2347
865.4401
876.3219
886.2786
891.0391
918.3578
941.9094
948.3256
960.0293
965.5975
982.0675
985.1563
996.1128
1022.7468
1033.5581
1038.7568
1047.7378
1062.2759
1075.0851
1082.9676
1093.6828
1103.6629
1123.7508
1132.5850
1143.2949
1164.1371
1200.7906
1205.0300
1212.0488
1213.3116
1220.7404
1228.3874
1233.3185
1255.3585
1273.4981
1284.0052
1290.9903
1300.6653
1317.5326
1330.3869
1343.8502
1353.2928
1358.0995
1368.7019
1387.9556
1398.0720
1404.4745
1413.9275
1422.3180
1424.3869
1439.4293
1481.5351
1487.3994
1495.3182
1496.3545
1499.1824
1500.7878
1504.6913
1506.2013
1507.9078
1522.5004
1523.3137
1530.1519
1541.0220
1611.0787
1636.2737
1737.6981
3018.0978
3024.0488
3024.8499
3032.3754
3037.0329
3038.7167
3052.4148
3063.4257
3074.2987
3092.6605
3098.7057
3102.9304
3107.8634
3123.3712
3137.9216
3140.8668
3145.8704
3157.2092
3165.5050
3198.2632
3199.3668
3247.5875
3250.3169
3292.8687
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75219203
Eh
Energy
Value
Units
HF
-1513.752192
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75219203
Eh
Energy
Value
Units
HF
-1513.752192
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.82843189
Eh
Energy
Value
Units
HF
-1513.8284319
Eh
Report data
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