GENERAL INFO
Title:
oxpoconazole_CONF81_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214945
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:
-1513.75219201
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75219201
Eh
Zero-point correction
0.406807
Eh
Thermal correction to Energy
0.430207
Eh
Thermal correction to Enthalpy
0.431151
Eh
Thermal correction to Gibbs Free Energy
0.352922
Eh
Sum of electronic and zero-point Energies
-1513.345385
Eh
Sum of electronic and thermal Energies
-1513.321985
Eh
Sum of electronic and thermal Enthalpies
-1513.321041
Eh
Sum of electronic and thermal Free Energies
-1513.399270
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.1191
29.9400
39.9422
56.2229
63.6876
72.7628
80.5278
90.5533
120.1629
136.4378
171.4673
189.4996
206.1516
219.0218
240.7488
249.3366
257.3283
260.7763
265.0247
278.9084
283.1596
317.8397
323.6119
357.9720
371.5561
382.5555
394.2827
400.2449
419.1635
429.1677
446.4104
494.6470
503.1498
544.8910
562.1116
593.6188
611.9282
639.0915
647.7382
650.7009
666.3388
676.2770
733.9379
759.7704
774.9838
780.7266
806.6093
816.8097
826.4155
840.0191
840.2363
865.4601
876.3365
886.3002
891.0275
918.3655
941.9287
948.3493
960.0487
965.6048
982.0677
985.1356
996.1071
1022.7373
1033.5601
1038.7739
1047.7371
1062.2751
1075.1035
1082.9625
1093.6804
1103.6813
1123.7491
1132.6225
1143.3066
1164.1298
1200.7912
1205.0318
1212.0601
1213.3217
1220.7728
1228.4021
1233.3250
1255.3496
1273.5178
1284.0275
1291.0209
1300.6814
1317.5445
1330.3817
1343.8645
1353.2948
1358.1130
1368.7036
1387.9580
1398.1001
1404.4811
1413.9309
1422.3207
1424.3918
1439.4440
1481.5371
1487.4006
1495.3190
1496.3564
1499.1897
1500.7922
1504.6880
1506.2071
1507.9142
1522.5042
1523.3292
1530.1417
1541.0160
1611.0838
1636.3050
1737.6565
3018.1273
3024.0511
3024.8636
3032.3921
3037.0700
3038.7287
3052.4019
3063.4140
3074.3472
3092.6787
3098.7133
3102.9410
3107.9283
3123.3530
3137.8871
3140.8579
3145.8513
3157.2330
3165.5277
3198.2450
3199.3498
3247.6138
3250.3260
3292.7627
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75219201
Eh
Energy
Value
Units
HF
-1513.752192
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75219201
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:
-1513.82843242
Eh
Energy
Value
Units
HF
-1513.8284324
Eh
Report data
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