Title: | prod0-6beckm |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/338227 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Garcia Padilla, Eduardo |
Formula: | C3H6NO |
Calculation type: | Geometry optimization Minimum |
Method(s): | RwB97XD - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -247.496290310 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.5190 | 0.0007 | 5.1717 | 5.3902 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-25.5609 | -27.1330 | 2.7036 | -0.0036 | -3.8264 | -0.0035 |
Energy | Value | Units |
---|---|---|
SCF Done: | -247.496290310 | Eh |
Zero-point correction | 0.090113 | Eh |
Thermal correction to Energy | 0.096401 | Eh |
Thermal correction to Enthalpy | 0.097345 | Eh |
Thermal correction to Gibbs Free Energy | 0.060392 | Eh |
Sum of electronic and zero-point Energies | -247.406178 | Eh |
Sum of electronic and thermal Energies | -247.399890 | Eh |
Sum of electronic and thermal Enthalpies | -247.398946 | Eh |
Sum of electronic and thermal Free Energies | -247.435898 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.5190 | 0.0007 | 5.1717 | 5.3902 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-25.5609 | -27.1330 | 2.7036 | -0.0036 | -3.8264 | -0.0035 |