Title: | /Racemization/From6RingTo5/No_Cat/Before Before |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8388 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | González Fabra, Joan |
Formula: | C 4 H 6 O 4 |
Calculation type: | Geometry optimization Minimum |
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: | -456.933533856 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.9002 | 5.0757 | 6.0591 | 8.4194 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-37.1977 | -36.2266 | -39.1265 | -11.1841 | -10.2349 | -0.6469 |
Energy | Value | Units |
---|---|---|
SCF Done: | -456.933533856 | Eh |
Zero-point correction | 0.109175 | Eh |
Thermal correction to Energy | 0.116434 | Eh |
Thermal correction to Enthalpy | 0.117378 | Eh |
Thermal correction to Gibbs Free Energy | 0.077123 | Eh |
Sum of electronic and zero-point Energies | -456.824359 | Eh |
Sum of electronic and thermal Energies | -456.817100 | Eh |
Sum of electronic and thermal Enthalpies | -456.816156 | Eh |
Sum of electronic and thermal Free Energies | -456.856410 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.9002 | 5.0757 | 6.0591 | 8.4194 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-37.1977 | -36.2266 | -39.1265 | -11.1841 | -10.2349 | -0.6469 |