Title: | 000112469 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/88055 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 12 H 24 |
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: | -471.004307512 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0241 | 0.0063 | -0.0374 | 0.0449 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-80.3178 | -79.6315 | -77.5619 | 0.2661 | 0.0457 | -0.0031 |
Energy | Value | Units |
---|---|---|
SCF Done: | -471.004302775 | Eh |
Zero-point correction | 0.332351 | Eh |
Thermal correction to Energy | 0.347521 | Eh |
Thermal correction to Enthalpy | 0.348465 | Eh |
Thermal correction to Gibbs Free Energy | 0.286621 | Eh |
Sum of electronic and zero-point Energies | -470.671952 | Eh |
Sum of electronic and thermal Energies | -470.656782 | Eh |
Sum of electronic and thermal Enthalpies | -470.655838 | Eh |
Sum of electronic and thermal Free Energies | -470.717682 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0241 | 0.0062 | -0.0373 | 0.0449 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-80.3122 | -79.6359 | -77.5619 | 0.2725 | 0.0484 | -0.0154 |