GENERAL INFO
Title:
triadimenol_RS_CONF19_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201066
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C14H18ClN3O2
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
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53000974
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53000974
Eh
Zero-point correction
0.307504
Eh
Thermal correction to Energy
0.327005
Eh
Thermal correction to Enthalpy
0.327949
Eh
Thermal correction to Gibbs Free Energy
0.257889
Eh
Sum of electronic and zero-point Energies
-1319.222506
Eh
Sum of electronic and thermal Energies
-1319.203005
Eh
Sum of electronic and thermal Enthalpies
-1319.202061
Eh
Sum of electronic and thermal Free Energies
-1319.272121
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.6508
36.6873
49.1967
58.5355
81.1970
93.9794
97.4399
104.0712
119.9966
197.5720
200.4316
218.1028
243.0488
261.3775
274.6415
294.3386
302.0091
319.0947
325.6912
358.7768
382.0644
389.3630
407.3905
411.5780
426.2132
482.4332
513.7270
530.1234
556.6979
593.1094
642.4436
661.5693
676.7441
688.2757
714.1679
776.1194
808.7330
820.2031
836.9639
840.5288
893.5353
913.4682
919.3746
933.0132
943.0043
951.1844
954.7720
970.0383
978.3157
1015.5413
1020.2252
1027.9491
1033.7339
1057.0630
1063.8362
1071.9338
1096.6174
1128.1838
1142.3074
1195.2780
1206.0332
1211.5407
1218.0507
1230.8270
1235.1486
1258.7552
1266.5309
1295.7828
1320.3002
1333.2194
1346.8701
1360.2592
1386.7021
1396.1224
1398.9521
1402.0179
1424.2711
1435.3661
1437.0909
1470.5065
1472.6862
1477.5759
1488.5968
1496.1787
1500.9161
1514.9104
1517.0589
1535.8686
1618.1747
1627.1795
3018.5842
3025.3197
3029.2103
3034.1589
3082.6074
3085.8886
3088.4954
3096.2665
3097.7786
3111.7645
3123.9442
3193.2405
3200.2897
3208.1588
3223.5702
3262.6307
3276.1656
3818.5232
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53000974
Eh
Energy
Value
Units
HF
-1319.5300097
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53000974
Eh
Energy
Value
Units
HF
-1319.5300097
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.59213604
Eh
Energy
Value
Units
HF
-1319.592136
Eh
Report data
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