Title: | /Racemization/Scan2/Prod Prod |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8409 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | González Fabra, Joan |
Formula: | C 4 H 5 O 4 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RwB97XD - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 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: | -456.399339169 | Eh |
X | Y | Z | Total |
---|---|---|---|
-21.2926 | -38.9780 | 30.9058 | 54.1094 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-144.5744 | -368.9243 | -257.4008 | -173.6953 | 129.9103 | 262.4615 |
Energy | Value | Units |
---|---|---|
SCF Done: | -456.399339169 | Eh |
Zero-point correction | 0.094058 | Eh |
Thermal correction to Energy | 0.100697 | Eh |
Thermal correction to Enthalpy | 0.101641 | Eh |
Thermal correction to Gibbs Free Energy | 0.062581 | Eh |
Sum of electronic and zero-point Energies | -456.305281 | Eh |
Sum of electronic and thermal Energies | -456.298643 | Eh |
Sum of electronic and thermal Enthalpies | -456.297698 | Eh |
Sum of electronic and thermal Free Energies | -456.336759 | Eh |
X | Y | Z | Total |
---|---|---|---|
-21.2926 | -38.9780 | 30.9058 | 54.1094 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-144.5744 | -368.9243 | -257.4008 | -173.6953 | 129.9103 | 262.4615 |