Title: | 000066295 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/39543 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 5 H 8 O 1 |
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: | -270.118396357 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.2219 | -1.6546 | -0.8999 | 1.8965 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-30.4730 | -39.2060 | -33.9037 | -6.3073 | -3.1312 | -1.5101 |
Energy | Value | Units |
---|---|---|
SCF Done: | -270.118396929 | Eh |
Zero-point correction | 0.115308 | Eh |
Thermal correction to Energy | 0.123291 | Eh |
Thermal correction to Enthalpy | 0.124235 | Eh |
Thermal correction to Gibbs Free Energy | 0.082162 | Eh |
Sum of electronic and zero-point Energies | -270.003089 | Eh |
Sum of electronic and thermal Energies | -269.995106 | Eh |
Sum of electronic and thermal Enthalpies | -269.994162 | Eh |
Sum of electronic and thermal Free Energies | -270.036235 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.2008 | -1.6287 | -0.9506 | 1.8965 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-30.2876 | -39.0261 | -34.1098 | -6.0011 | -3.1697 | -1.7402 |