GENERAL INFO
Title:
oxpoconazole_CONF70_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214956
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:
-1513.75150485
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75150485
Eh
Zero-point correction
0.406758
Eh
Thermal correction to Energy
0.430229
Eh
Thermal correction to Enthalpy
0.431173
Eh
Thermal correction to Gibbs Free Energy
0.351746
Eh
Sum of electronic and zero-point Energies
-1513.344747
Eh
Sum of electronic and thermal Energies
-1513.321276
Eh
Sum of electronic and thermal Enthalpies
-1513.320332
Eh
Sum of electronic and thermal Free Energies
-1513.399758
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.6493
26.0398
29.8506
41.5508
55.9974
69.3813
76.8400
94.6677
111.2639
128.7885
170.2716
205.6497
215.6486
218.3021
232.0723
241.4377
253.6256
265.7745
274.4214
276.5469
292.6922
307.1405
341.4923
363.7373
375.1914
385.3943
395.7544
402.8475
417.9917
435.4166
437.1798
494.9497
505.9320
544.6225
563.9983
586.8265
603.3440
637.2747
647.2202
650.2775
673.2323
676.8686
730.1506
753.9066
772.2410
782.7847
807.4328
817.1353
828.2544
830.4622
837.7055
858.4122
874.7941
885.9704
900.2445
919.5656
940.4619
947.7187
959.6890
967.8523
978.6805
980.8036
995.3755
1022.9691
1032.5403
1040.6354
1047.7395
1059.6802
1076.1553
1082.4481
1089.0261
1100.6913
1113.0739
1131.1515
1133.5049
1146.4395
1201.6827
1204.0542
1212.7976
1219.5878
1222.9862
1233.1138
1251.3315
1261.6856
1273.3176
1285.1513
1290.0049
1306.6030
1316.3786
1328.7361
1344.1509
1353.8614
1365.2258
1374.2621
1381.6919
1402.7406
1404.4672
1409.1066
1420.8111
1424.6761
1439.5266
1480.9629
1489.9740
1494.1647
1496.9585
1500.3421
1503.7804
1506.2095
1507.2726
1511.7350
1522.8157
1523.9742
1530.6972
1535.6317
1612.0748
1635.6502
1740.1991
3002.9161
3023.2863
3031.4439
3038.3225
3040.3138
3051.7746
3058.2523
3063.4692
3077.4839
3092.7666
3104.5374
3105.6172
3112.1202
3120.0879
3133.4629
3145.9995
3149.1014
3158.8026
3163.8372
3196.1463
3197.2686
3238.8443
3251.7357
3283.2369
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75150485
Eh
Energy
Value
Units
HF
-1513.7515048
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75150485
Eh
Energy
Value
Units
HF
-1513.7515048
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.82777305
Eh
Energy
Value
Units
HF
-1513.827773
Eh
Report data
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