Title: | 000076777 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/48522 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 2 H 7 O 2 P 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: | -571.743458289 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0219 | 3.0781 | 0.0643 | 3.0789 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-35.1464 | -43.7858 | -37.8385 | -0.0312 | 0.2221 | 7.2751 |
Energy | Value | Units |
---|---|---|
SCF Done: | -571.743476162 | Eh |
Zero-point correction | 0.091466 | Eh |
Thermal correction to Energy | 0.099309 | Eh |
Thermal correction to Enthalpy | 0.100253 | Eh |
Thermal correction to Gibbs Free Energy | 0.060025 | Eh |
Sum of electronic and zero-point Energies | -571.652010 | Eh |
Sum of electronic and thermal Energies | -571.644167 | Eh |
Sum of electronic and thermal Enthalpies | -571.643223 | Eh |
Sum of electronic and thermal Free Energies | -571.683451 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0420 | 2.6358 | 1.5912 | 3.0791 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-35.1757 | -35.6822 | -46.2509 | -0.0867 | 0.3136 | -6.0061 |