Title: | 000087209 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/57055 |
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: | -307.251920892 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 0.0001 | 0.0001 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-44.2427 | -29.2756 | -36.4184 | -0.0047 | 2.7295 | 0.0009 |
Energy | Value | Units |
---|---|---|
SCF Done: | -307.251919740 | Eh |
Zero-point correction | 0.118900 | Eh |
Thermal correction to Energy | 0.124322 | Eh |
Thermal correction to Enthalpy | 0.125266 | Eh |
Thermal correction to Gibbs Free Energy | 0.090309 | Eh |
Sum of electronic and zero-point Energies | -307.133020 | Eh |
Sum of electronic and thermal Energies | -307.127598 | Eh |
Sum of electronic and thermal Enthalpies | -307.126653 | Eh |
Sum of electronic and thermal Free Energies | -307.161611 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 0.0001 | 0.0001 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-29.2756 | -44.0506 | -36.6106 | -0.0007 | 0.0001 | 2.9862 |