Title: | 000108356 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/86049 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 13 H 20 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: | -581.777587601 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.3555 | 0.4835 | -2.8668 | 3.7418 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-90.4825 | -85.2832 | -89.4256 | 1.2525 | 13.4587 | 0.6737 |
Energy | Value | Units |
---|---|---|
SCF Done: | -581.777591670 | Eh |
Zero-point correction | 0.293232 | Eh |
Thermal correction to Energy | 0.309636 | Eh |
Thermal correction to Enthalpy | 0.310581 | Eh |
Thermal correction to Gibbs Free Energy | 0.248790 | Eh |
Sum of electronic and zero-point Energies | -581.484359 | Eh |
Sum of electronic and thermal Energies | -581.467955 | Eh |
Sum of electronic and thermal Enthalpies | -581.467011 | Eh |
Sum of electronic and thermal Free Energies | -581.528802 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.3389 | -0.4318 | 2.8888 | 3.7419 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-90.5483 | -85.2601 | -89.7171 | -1.4428 | -13.5805 | 0.7858 |