Title: | 000110952 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/88739 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 9 H 12 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: | -424.807676600 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.4272 | 0.4068 | 0.9438 | 1.7588 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-46.7407 | -56.9237 | -64.8976 | 0.7236 | 0.9393 | 0.6159 |
Energy | Value | Units |
---|---|---|
SCF Done: | -424.807655807 | Eh |
Zero-point correction | 0.184543 | Eh |
Thermal correction to Energy | 0.195009 | Eh |
Thermal correction to Enthalpy | 0.195953 | Eh |
Thermal correction to Gibbs Free Energy | 0.147790 | Eh |
Sum of electronic and zero-point Energies | -424.623113 | Eh |
Sum of electronic and thermal Energies | -424.612647 | Eh |
Sum of electronic and thermal Enthalpies | -424.611702 | Eh |
Sum of electronic and thermal Free Energies | -424.659866 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.4962 | 0.5970 | 0.7060 | 1.7588 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-46.9040 | -57.2174 | -64.6480 | 0.4682 | -0.4463 | -1.8065 |