Title: | 000112005 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/88265 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 10 H 16 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: | -540.369004709 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.8383 | 0.3110 | -2.0127 | 2.7435 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-75.9674 | -74.9911 | -72.8413 | -4.1982 | -2.1692 | 0.4173 |
Energy | Value | Units |
---|---|---|
SCF Done: | -540.368943718 | Eh |
Zero-point correction | 0.238872 | Eh |
Thermal correction to Energy | 0.251110 | Eh |
Thermal correction to Enthalpy | 0.252054 | Eh |
Thermal correction to Gibbs Free Energy | 0.202302 | Eh |
Sum of electronic and zero-point Energies | -540.130071 | Eh |
Sum of electronic and thermal Energies | -540.117834 | Eh |
Sum of electronic and thermal Enthalpies | -540.116890 | Eh |
Sum of electronic and thermal Free Energies | -540.166642 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.7544 | -0.8845 | -1.9151 | 2.7437 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-75.1981 | -74.9664 | -73.5340 | -4.8850 | 0.1651 | 1.1007 |