Title: | 000109637 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85157 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 13 H 18 O 2 |
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: | -655.775555719 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.3673 | -1.3213 | -0.8532 | 1.6151 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-73.9588 | -91.3097 | -91.8447 | -1.4286 | -0.8896 | 0.9522 |
Energy | Value | Units |
---|---|---|
SCF Done: | -655.775511535 | Eh |
Zero-point correction | 0.277306 | Eh |
Thermal correction to Energy | 0.294082 | Eh |
Thermal correction to Enthalpy | 0.295026 | Eh |
Thermal correction to Gibbs Free Energy | 0.228151 | Eh |
Sum of electronic and zero-point Energies | -655.498206 | Eh |
Sum of electronic and thermal Energies | -655.481430 | Eh |
Sum of electronic and thermal Enthalpies | -655.480486 | Eh |
Sum of electronic and thermal Free Energies | -655.547361 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.3773 | 1.5705 | 0.0207 | 1.6153 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-73.8292 | -90.2739 | -92.5421 | 1.4214 | -0.3956 | 0.2183 |