Title: | 000110839 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/88822 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 5 H 8 O 3 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RPBEPBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -420.440341536 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.6887 | -0.2266 | -2.0425 | 2.1673 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-42.6549 | -50.6778 | -46.7336 | 11.4926 | -5.2809 | 1.7554 |
Energy | Value | Units |
---|---|---|
SCF Done: | -420.440333482 | Eh |
Zero-point correction | 0.124255 | Eh |
Thermal correction to Energy | 0.132458 | Eh |
Thermal correction to Enthalpy | 0.133402 | Eh |
Thermal correction to Gibbs Free Energy | 0.090043 | Eh |
Sum of electronic and zero-point Energies | -420.316079 | Eh |
Sum of electronic and thermal Energies | -420.307875 | Eh |
Sum of electronic and thermal Enthalpies | -420.306931 | Eh |
Sum of electronic and thermal Free Energies | -420.350290 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.7081 | 0.0697 | 2.0472 | 2.1673 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-42.4013 | -51.2371 | -46.6331 | -12.1013 | -3.5302 | -1.1913 |