GENERAL INFO
Title:
myclobutanil_CONF27_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202742
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C15H17ClN4
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:
-1261.30946956
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.30946956
Eh
Zero-point correction
0.299023
Eh
Thermal correction to Energy
0.318027
Eh
Thermal correction to Enthalpy
0.318971
Eh
Thermal correction to Gibbs Free Energy
0.248800
Eh
Sum of electronic and zero-point Energies
-1261.010447
Eh
Sum of electronic and thermal Energies
-1260.991443
Eh
Sum of electronic and thermal Enthalpies
-1260.990499
Eh
Sum of electronic and thermal Free Energies
-1261.060670
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.7694
28.0405
35.1232
46.9393
57.8377
86.0062
98.1918
115.4343
136.3551
143.6211
162.9441
179.7453
217.9418
226.0541
272.3903
299.4128
310.5304
325.3626
372.6143
385.6794
416.7982
422.7118
438.2773
459.0229
524.8351
534.1666
636.1492
643.5269
658.7869
679.7707
687.0109
723.2038
742.6795
761.1364
765.9341
803.4273
834.9204
843.7152
869.5200
890.7553
897.0004
906.2667
911.0407
931.4324
966.9272
979.4549
991.2238
1003.7273
1022.6264
1027.1932
1053.7336
1077.7233
1087.5095
1098.3858
1126.1248
1128.1376
1145.3894
1155.0571
1205.9404
1217.4365
1223.3683
1235.6769
1270.9988
1287.9570
1294.9848
1315.6330
1330.0770
1338.2008
1346.2852
1359.8144
1374.8756
1396.1592
1399.4945
1407.8611
1414.0625
1430.3893
1466.5956
1470.5272
1475.3980
1484.6905
1485.9805
1492.9057
1494.1214
1519.8921
1538.5026
1611.8521
1629.1450
2305.4134
3009.0389
3012.8343
3016.6340
3042.8958
3056.2913
3059.3840
3076.2121
3084.0098
3100.5971
3110.9609
3162.3845
3189.4304
3193.5315
3206.6467
3208.0272
3261.3638
3272.9759
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.30946956
Eh
Energy
Value
Units
HF
-1261.3094696
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.30946956
Eh
Energy
Value
Units
HF
-1261.3094696
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.36747000
Eh
Energy
Value
Units
HF
-1261.36747
Eh
Report data
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