Title: | 000017756 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/11506 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 5 H 12 O 2 |
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: | -347.701717292 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.1775 | -0.4138 | 0.0213 | 0.4507 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-37.9455 | -45.0627 | -44.1961 | -7.2460 | 0.0437 | -0.0130 |
Energy | Value | Units |
---|---|---|
SCF Done: | -347.701718378 | Eh |
Zero-point correction | 0.165658 | Eh |
Thermal correction to Energy | 0.175283 | Eh |
Thermal correction to Enthalpy | 0.176227 | Eh |
Thermal correction to Gibbs Free Energy | 0.130614 | Eh |
Sum of electronic and zero-point Energies | -347.536061 | Eh |
Sum of electronic and thermal Energies | -347.526435 | Eh |
Sum of electronic and thermal Enthalpies | -347.525491 | Eh |
Sum of electronic and thermal Free Energies | -347.571105 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.1720 | 0.4161 | 0.0217 | 0.4508 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-37.7544 | -45.2462 | -44.1962 | -7.1469 | -0.0458 | 0.0071 |