GENERAL INFO
Title:
oxpoconazole_CONF74_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214952
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:
-1513.75150488
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75150488
Eh
Zero-point correction
0.406760
Eh
Thermal correction to Energy
0.430231
Eh
Thermal correction to Enthalpy
0.431175
Eh
Thermal correction to Gibbs Free Energy
0.351745
Eh
Sum of electronic and zero-point Energies
-1513.344745
Eh
Sum of electronic and thermal Energies
-1513.321274
Eh
Sum of electronic and thermal Enthalpies
-1513.320330
Eh
Sum of electronic and thermal Free Energies
-1513.399760
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.6190
26.0092
29.8343
41.5789
55.9849
69.3659
76.8406
94.6311
111.2697
128.8058
170.2597
205.7611
215.6432
218.2949
232.0374
241.4530
253.6213
265.7865
274.4331
276.5721
292.6989
307.1461
341.5422
363.7333
375.2172
385.3894
395.7561
402.8449
417.9885
435.4294
437.1871
494.9337
505.9178
544.6327
563.9817
586.8518
603.3615
637.2819
647.2230
650.2938
673.2511
676.9057
730.1617
753.9025
772.2335
782.7963
807.4467
817.1616
828.2811
830.4873
837.6962
858.4233
874.7919
885.9947
900.2534
919.5795
940.4823
947.7301
959.6916
967.8508
978.7047
980.8067
995.3922
1022.9774
1032.5453
1040.6494
1047.7546
1059.6860
1076.1730
1082.4674
1089.0411
1100.6957
1113.0952
1131.1590
1133.5143
1146.4412
1201.6972
1204.0634
1212.7937
1219.6103
1222.9868
1233.1511
1251.3609
1261.7148
1273.3373
1285.1767
1290.0147
1306.6291
1316.4021
1328.7488
1344.1590
1353.8860
1365.3077
1374.2775
1381.7002
1402.7994
1404.4948
1409.0981
1420.8230
1424.6741
1439.5283
1480.9628
1489.9972
1494.1733
1496.9705
1500.3600
1503.7897
1506.2109
1507.2825
1511.7736
1522.8186
1523.9703
1530.6943
1535.6374
1612.0939
1635.6551
1740.2847
3002.9516
3023.2793
3031.4393
3038.3200
3040.3078
3051.7670
3058.2117
3063.4410
3077.4890
3092.7496
3104.5249
3105.6022
3112.1010
3120.1029
3133.5220
3145.9693
3149.0377
3158.7939
3163.8338
3196.1766
3197.2988
3238.8259
3251.6728
3283.1856
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75150488
Eh
Energy
Value
Units
HF
-1513.7515049
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75150488
Eh
Energy
Value
Units
HF
-1513.7515049
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.82777428
Eh
Energy
Value
Units
HF
-1513.8277743
Eh
Report data
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