Title: | ch3cooh-oh-ts_6311+Gd_ch2cl2 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/35234 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Morán, Lucía |
Formula: | C2H5O3 |
Calculation type: | Geometry optimization TS |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Dichloromethane |
Eps= 8.930000 | |
Eps(inf)= 2.028346 |
Energy | Value | Units |
---|---|---|
SCF Done: | -305.054822292 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.8973 | -1.9528 | -11.8755 | 12.9932 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-35.0145 | -45.4091 | -81.8889 | -2.1145 | -11.9886 | 3.7915 |
Energy | Value | Units |
---|---|---|
SCF Done: | -305.054822292 | Eh |
Zero-point correction | 0.070282 | Eh |
Thermal correction to Energy | 0.077509 | Eh |
Thermal correction to Enthalpy | 0.078453 | Eh |
Thermal correction to Gibbs Free Energy | 0.038765 | Eh |
Sum of electronic and zero-point Energies | -304.984540 | Eh |
Sum of electronic and thermal Energies | -304.977313 | Eh |
Sum of electronic and thermal Enthalpies | -304.976369 | Eh |
Sum of electronic and thermal Free Energies | -305.016057 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.8973 | -1.9528 | -11.8755 | 12.9932 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-35.0145 | -45.4091 | -81.8889 | -2.1145 | -11.9886 | 3.7915 |