GENERAL INFO
Title:
oxpoconazole_CONF65_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214962
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:
-1513.75024833
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75024833
Eh
Zero-point correction
0.406809
Eh
Thermal correction to Energy
0.430286
Eh
Thermal correction to Enthalpy
0.431230
Eh
Thermal correction to Gibbs Free Energy
0.352015
Eh
Sum of electronic and zero-point Energies
-1513.343439
Eh
Sum of electronic and thermal Energies
-1513.319963
Eh
Sum of electronic and thermal Enthalpies
-1513.319019
Eh
Sum of electronic and thermal Free Energies
-1513.398233
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.1454
25.1494
26.8116
48.0752
51.9452
67.4661
75.1558
84.7761
96.6052
138.0994
170.5714
200.4063
215.3114
219.1862
249.1961
252.8037
261.0264
271.0157
275.9034
280.9231
299.8894
305.1499
328.0004
363.6369
370.0466
386.9226
389.5355
399.0394
419.0820
431.7506
444.2450
487.1862
503.2992
539.8694
558.0943
562.8214
631.0671
638.6179
647.3650
652.8243
673.6215
694.9589
735.2172
745.6779
771.7565
774.5218
815.5261
817.4120
824.9259
829.5867
840.3620
849.3832
871.4749
887.1441
902.0014
918.7989
933.4194
947.0420
954.1832
962.8144
975.4959
982.9841
997.0936
1031.1950
1033.9966
1038.2297
1044.8356
1054.5692
1070.7825
1077.6669
1087.2308
1102.2718
1125.0000
1133.0064
1143.7264
1160.9502
1194.1242
1206.4973
1209.7956
1213.8222
1220.3916
1222.4819
1234.8033
1270.7786
1273.2443
1285.0481
1291.8985
1306.8365
1317.7400
1327.3161
1338.4583
1347.7985
1365.1388
1371.0938
1385.1810
1401.2934
1404.3947
1409.2763
1423.6312
1425.5874
1438.1585
1480.9314
1489.7517
1496.3271
1498.7663
1499.9402
1502.7645
1504.5498
1505.4834
1509.1612
1522.1569
1522.6277
1533.2579
1534.6321
1610.2560
1634.9187
1741.6946
3023.7468
3031.0552
3035.3119
3037.8340
3041.2086
3054.9074
3061.0308
3068.3639
3082.9482
3093.2486
3098.3558
3118.1126
3121.5773
3122.7720
3133.0280
3143.5538
3149.4731
3161.3893
3164.3648
3196.8870
3197.9564
3237.5966
3248.6903
3280.3109
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75024833
Eh
Energy
Value
Units
HF
-1513.7502483
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75024833
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:
-1513.82663780
Eh
Energy
Value
Units
HF
-1513.8266378
Eh
Report data
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