Title: | 000104567 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/87104 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 13 H 18 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: | -580.627066618 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.3867 | 1.3672 | -0.0364 | 1.4213 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-78.6173 | -81.5499 | -88.8888 | 7.7724 | -0.2887 | -0.1910 |
Energy | Value | Units |
---|---|---|
SCF Done: | -580.627067644 | Eh |
Zero-point correction | 0.273928 | Eh |
Thermal correction to Energy | 0.288239 | Eh |
Thermal correction to Enthalpy | 0.289183 | Eh |
Thermal correction to Gibbs Free Energy | 0.234791 | Eh |
Sum of electronic and zero-point Energies | -580.353139 | Eh |
Sum of electronic and thermal Energies | -580.338829 | Eh |
Sum of electronic and thermal Enthalpies | -580.337884 | Eh |
Sum of electronic and thermal Free Energies | -580.392277 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.4280 | -1.3549 | 0.0358 | 1.4213 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-79.1569 | -81.0092 | -88.8908 | -7.9371 | 0.2611 | -0.1669 |