Title: | 000109369 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85361 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 12 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: | -542.557734513 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.4507 | -0.2719 | 1.4263 | 1.5204 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-81.7446 | -74.1276 | -82.8472 | 3.3873 | -1.5795 | 2.8483 |
Energy | Value | Units |
---|---|---|
SCF Done: | -542.557745582 | Eh |
Zero-point correction | 0.269403 | Eh |
Thermal correction to Energy | 0.283334 | Eh |
Thermal correction to Enthalpy | 0.284279 | Eh |
Thermal correction to Gibbs Free Energy | 0.227508 | Eh |
Sum of electronic and zero-point Energies | -542.288343 | Eh |
Sum of electronic and thermal Energies | -542.274411 | Eh |
Sum of electronic and thermal Enthalpies | -542.273467 | Eh |
Sum of electronic and thermal Free Energies | -542.330238 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.4675 | 0.2924 | 1.4168 | 1.5203 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-81.5888 | -74.1953 | -82.7555 | 3.3536 | 1.2314 | -2.9425 |