GENERAL INFO
Title:
oxpoconazole_CONF63_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214964
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:
-1513.75024829
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75024829
Eh
Zero-point correction
0.406809
Eh
Thermal correction to Energy
0.430287
Eh
Thermal correction to Enthalpy
0.431231
Eh
Thermal correction to Gibbs Free Energy
0.352002
Eh
Sum of electronic and zero-point Energies
-1513.343440
Eh
Sum of electronic and thermal Energies
-1513.319962
Eh
Sum of electronic and thermal Enthalpies
-1513.319018
Eh
Sum of electronic and thermal Free Energies
-1513.398247
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.0908
25.0953
26.7448
48.0207
51.8796
67.3879
75.1161
84.6964
96.5286
138.0624
170.5337
200.3920
215.2642
219.1930
249.1634
252.7972
261.0087
271.0223
275.8751
280.9144
299.8695
305.1260
328.0146
363.6370
370.0027
386.9027
389.5242
399.0175
419.0705
431.7453
444.2505
487.1652
503.2788
539.8666
558.0869
562.7730
631.0761
638.6285
647.3667
652.8500
673.6334
694.9730
735.2033
745.6611
771.7494
774.5172
815.5263
817.4041
824.9204
829.5678
840.3585
849.3727
871.4689
887.1688
901.9885
918.8142
933.4406
947.0390
954.1731
962.8099
975.5113
982.9838
997.0895
1031.1927
1034.0065
1038.2388
1044.8396
1054.5599
1070.8175
1077.7291
1087.2584
1102.2910
1124.9874
1133.0504
1143.7285
1160.9601
1194.1447
1206.5165
1209.8086
1213.8270
1220.3973
1222.4839
1234.8360
1270.7805
1273.2417
1285.0553
1291.8926
1306.8713
1317.7510
1327.3196
1338.4991
1347.8044
1365.1457
1371.1201
1385.1938
1401.3059
1404.4062
1409.2986
1423.6209
1425.5890
1438.1633
1480.9252
1489.7307
1496.3443
1498.7577
1499.9459
1502.7650
1504.5594
1505.4736
1509.1605
1522.1521
1522.6287
1533.2468
1534.6142
1610.2710
1634.9337
1741.7573
3023.7857
3031.0789
3035.3250
3037.8727
3041.1632
3054.9528
3061.0706
3068.3508
3082.9866
3093.2719
3098.3951
3118.0582
3121.5042
3122.8060
3133.1235
3143.4969
3149.5579
3161.3924
3164.3695
3196.8971
3197.9663
3237.5861
3248.6521
3280.2175
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75024829
Eh
Energy
Value
Units
HF
-1513.7502483
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75024829
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:
-1513.82663898
Eh
Energy
Value
Units
HF
-1513.826639
Eh
Report data
This HTML file