Title: | 000066119 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/39625 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 4 H 8 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: | -307.257041022 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.2054 | -0.8857 | 1.4874 | 2.1095 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-36.0660 | -37.7827 | -36.5339 | -4.6689 | -1.5244 | -0.7620 |
Energy | Value | Units |
---|---|---|
SCF Done: | -307.257039216 | Eh |
Zero-point correction | 0.117455 | Eh |
Thermal correction to Energy | 0.123662 | Eh |
Thermal correction to Enthalpy | 0.124607 | Eh |
Thermal correction to Gibbs Free Energy | 0.087157 | Eh |
Sum of electronic and zero-point Energies | -307.139585 | Eh |
Sum of electronic and thermal Energies | -307.133377 | Eh |
Sum of electronic and thermal Enthalpies | -307.132433 | Eh |
Sum of electronic and thermal Free Energies | -307.169882 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.3626 | 0.6668 | 1.4658 | 2.1095 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-35.8094 | -38.4272 | -35.8714 | -4.6925 | 0.9532 | 0.4009 |