Title: | 000104944 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/86940 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 6 H 6 O 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: | -306.975567371 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.4197 | -0.0001 | 2.0902 | 2.5268 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-39.2695 | -34.6449 | -44.1728 | 0.0004 | -5.4241 | 0.0004 |
Energy | Value | Units |
---|---|---|
SCF Done: | -306.975579195 | Eh |
Zero-point correction | 0.101210 | Eh |
Thermal correction to Energy | 0.106613 | Eh |
Thermal correction to Enthalpy | 0.107557 | Eh |
Thermal correction to Gibbs Free Energy | 0.072403 | Eh |
Sum of electronic and zero-point Energies | -306.874369 | Eh |
Sum of electronic and thermal Energies | -306.868966 | Eh |
Sum of electronic and thermal Enthalpies | -306.868022 | Eh |
Sum of electronic and thermal Free Energies | -306.903176 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.2732 | 0.0000 | -2.1825 | 2.5267 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-38.5607 | -34.6449 | -44.9065 | 0.0000 | -5.0511 | 0.0000 |