Title: | 000107298 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85209 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 8 H 6 O 6 |
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: | -758.921154596 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0017 | 0.0012 | 0.0023 | 0.0031 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-117.0468 | -94.4094 | -71.6224 | 6.2147 | -2.4616 | 1.3111 |
Energy | Value | Units |
---|---|---|
SCF Done: | -758.921158326 | Eh |
Zero-point correction | 0.133071 | Eh |
Thermal correction to Energy | 0.145104 | Eh |
Thermal correction to Enthalpy | 0.146048 | Eh |
Thermal correction to Gibbs Free Energy | 0.092951 | Eh |
Sum of electronic and zero-point Energies | -758.788087 | Eh |
Sum of electronic and thermal Energies | -758.776054 | Eh |
Sum of electronic and thermal Enthalpies | -758.775110 | Eh |
Sum of electronic and thermal Free Energies | -758.828208 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0017 | 0.0012 | 0.0023 | 0.0031 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-116.8838 | -94.6035 | -71.5914 | 6.5244 | -2.4538 | 0.8762 |