Title: | 000111509 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/88443 |
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: | -307.272521401 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.0653 | 3.2015 | 2.3195 | 4.0945 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-36.6160 | -34.5232 | -41.7151 | -1.4973 | 5.4552 | 1.2516 |
Energy | Value | Units |
---|---|---|
SCF Done: | -307.272529435 | Eh |
Zero-point correction | 0.115045 | Eh |
Thermal correction to Energy | 0.122476 | Eh |
Thermal correction to Enthalpy | 0.123420 | Eh |
Thermal correction to Gibbs Free Energy | 0.083275 | Eh |
Sum of electronic and zero-point Energies | -307.157484 | Eh |
Sum of electronic and thermal Energies | -307.150054 | Eh |
Sum of electronic and thermal Enthalpies | -307.149109 | Eh |
Sum of electronic and thermal Free Energies | -307.189255 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.5470 | 0.8490 | 3.0914 | 4.0945 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-40.8116 | -36.1625 | -36.4737 | -5.0754 | 1.7839 | 1.0100 |