Title: | 000012490 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/12731 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 8 H 6 O 5 |
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: | -683.782808631 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.4747 | -3.5469 | -0.0399 | 3.8415 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-76.1204 | -60.2969 | -75.2535 | -4.8549 | 0.0286 | 0.0443 |
Energy | Value | Units |
---|---|---|
SCF Done: | -683.782808637 | Eh |
Zero-point correction | 0.129351 | Eh |
Thermal correction to Energy | 0.140814 | Eh |
Thermal correction to Enthalpy | 0.141759 | Eh |
Thermal correction to Gibbs Free Energy | 0.090774 | Eh |
Sum of electronic and zero-point Energies | -683.653457 | Eh |
Sum of electronic and thermal Energies | -683.641994 | Eh |
Sum of electronic and thermal Enthalpies | -683.641050 | Eh |
Sum of electronic and thermal Free Energies | -683.692035 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.4718 | 3.5483 | 0.0081 | 3.8415 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-76.1055 | -60.1749 | -75.2523 | -4.8932 | 0.0102 | -0.0051 |