Title: | 000066051 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/39692 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 1 H 2 O 3 |
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: | -264.591305737 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.8375 | -1.0596 | -1.0485 | 3.2052 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-22.7962 | -22.1615 | -21.3919 | -3.0475 | 2.8068 | -0.5034 |
Energy | Value | Units |
---|---|---|
SCF Done: | -264.591311471 | Eh |
Zero-point correction | 0.033540 | Eh |
Thermal correction to Energy | 0.038459 | Eh |
Thermal correction to Enthalpy | 0.039403 | Eh |
Thermal correction to Gibbs Free Energy | 0.006232 | Eh |
Sum of electronic and zero-point Energies | -264.557771 | Eh |
Sum of electronic and thermal Energies | -264.552852 | Eh |
Sum of electronic and thermal Enthalpies | -264.551908 | Eh |
Sum of electronic and thermal Free Energies | -264.585079 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.0028 | 0.7333 | 0.8481 | 3.2053 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-22.7837 | -21.7711 | -22.3821 | 3.7627 | -1.8680 | -0.3423 |