GENERAL INFO
Title:
metconazole_trans_CONF8_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202867
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C17H22ClN3O
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:
-1361.04639288
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.04639288
Eh
Zero-point correction
0.370368
Eh
Thermal correction to Energy
0.390141
Eh
Thermal correction to Enthalpy
0.391085
Eh
Thermal correction to Gibbs Free Energy
0.321435
Eh
Sum of electronic and zero-point Energies
-1360.676025
Eh
Sum of electronic and thermal Energies
-1360.656252
Eh
Sum of electronic and thermal Enthalpies
-1360.655308
Eh
Sum of electronic and thermal Free Energies
-1360.724958
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.9675
32.1950
34.7302
73.2686
85.9609
99.5838
120.0593
132.4635
180.5499
206.4106
227.7241
237.2516
253.4717
279.6725
295.3455
306.2183
311.9947
323.3532
337.3448
363.4059
376.6450
397.9406
400.5122
417.7018
443.3961
454.6829
483.0510
520.7711
536.9302
578.3599
616.2505
631.1559
648.3676
655.2936
671.3321
684.0430
695.1702
726.2884
755.2031
800.9743
815.8125
836.9546
842.0347
858.4636
882.5042
901.6293
909.0822
922.4814
926.0874
954.0566
958.3613
971.4173
976.1857
980.7374
991.9470
1017.8989
1025.7212
1031.5670
1036.8942
1049.5301
1088.0327
1102.1931
1105.9280
1117.3058
1141.7384
1158.4977
1167.1101
1200.7087
1213.1569
1214.5983
1218.7983
1232.2538
1234.7381
1242.5519
1263.2129
1279.3596
1299.8388
1309.7831
1321.2473
1331.6872
1333.6100
1351.4813
1352.8478
1365.1136
1376.8962
1385.4959
1394.3445
1407.5518
1426.6011
1429.8769
1440.3310
1473.3482
1484.5298
1489.0935
1492.2628
1497.5118
1506.9321
1514.1824
1518.8593
1523.4788
1525.4102
1536.6357
1610.2234
1635.4128
3005.4487
3024.7798
3030.3324
3032.9236
3040.5441
3045.1740
3066.8543
3081.2928
3088.0841
3089.9387
3092.5579
3093.8920
3105.0056
3120.8016
3146.6919
3154.6144
3176.1589
3196.5923
3199.3243
3246.6185
3251.1731
3658.5983
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.04639288
Eh
Energy
Value
Units
HF
-1361.0463929
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.04639288
Eh
Energy
Value
Units
HF
-1361.0463929
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.11003173
Eh
Energy
Value
Units
HF
-1361.1100317
Eh
Report data
This HTML file