Title: | 000105026 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/86908 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 1 H 4 |
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: | -40.4429312010 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 0.0000 | 0.0000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-8.2298 | -8.2299 | -8.2299 | 0.0000 | 0.0000 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -40.4429333407 | Eh |
Zero-point correction | 0.044327 | Eh |
Thermal correction to Energy | 0.047196 | Eh |
Thermal correction to Enthalpy | 0.048140 | Eh |
Thermal correction to Gibbs Free Energy | 0.024633 | Eh |
Sum of electronic and zero-point Energies | -40.398607 | Eh |
Sum of electronic and thermal Energies | -40.395738 | Eh |
Sum of electronic and thermal Enthalpies | -40.394793 | Eh |
Sum of electronic and thermal Free Energies | -40.418300 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 0.0000 | 0.0000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-8.2298 | -8.2299 | -8.2299 | 0.0000 | 0.0000 | 0.0000 |