Title: | /Racemization/From6RingTo5/Product_5 Product_5 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8386 |
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: | -456.932272340 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.2776 | -0.0135 | 5.1767 | 6.7154 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-23.2366 | -43.4109 | -117.1897 | 36.1255 | -11.1824 | 42.2661 |
Energy | Value | Units |
---|---|---|
SCF Done: | -456.932272340 | Eh |
Zero-point correction | 0.109654 | Eh |
Thermal correction to Energy | 0.116779 | Eh |
Thermal correction to Enthalpy | 0.117724 | Eh |
Thermal correction to Gibbs Free Energy | 0.077699 | Eh |
Sum of electronic and zero-point Energies | -456.822619 | Eh |
Sum of electronic and thermal Energies | -456.815493 | Eh |
Sum of electronic and thermal Enthalpies | -456.814549 | Eh |
Sum of electronic and thermal Free Energies | -456.854573 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.2776 | -0.0135 | 5.1767 | 6.7154 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-23.2367 | -43.4109 | -117.1897 | 36.1255 | -11.1824 | 42.2661 |