Title: | /Racemization/From6RingTo5/No_Cat No_Cat |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8387 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | González Fabra, Joan |
Formula: | C 4 H 6 O 4 |
Calculation type: | Geometry optimization TS |
Method(s): | RwB97XD - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Butanone |
Eps= 18.246000 | |
Eps(inf)= 1.901089 |
Energy | Value | Units |
---|---|---|
SCF Done: | -456.726372899 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.3586 | 13.4060 | 1.9719 | 13.7540 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-38.1324 | -18.1151 | -50.7522 | -32.2197 | 2.4971 | 8.1692 |
Energy | Value | Units |
---|---|---|
SCF Done: | -456.726372899 | Eh |
Zero-point correction | 0.099491 | Eh |
Thermal correction to Energy | 0.107539 | Eh |
Thermal correction to Enthalpy | 0.108483 | Eh |
Thermal correction to Gibbs Free Energy | 0.066704 | Eh |
Sum of electronic and zero-point Energies | -456.626882 | Eh |
Sum of electronic and thermal Energies | -456.618834 | Eh |
Sum of electronic and thermal Enthalpies | -456.617890 | Eh |
Sum of electronic and thermal Free Energies | -456.659669 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.3586 | 13.4060 | 1.9719 | 13.7540 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-38.1324 | -18.1151 | -50.7522 | -32.2197 | 2.4971 | 8.1692 |