Title: | 000107057 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/86213 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 13 H 26 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: | -660.496617338 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.1213 | 0.1671 | -0.9968 | 3.2808 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-87.3577 | -92.3168 | -93.6021 | 3.8799 | -2.9785 | 1.0054 |
Energy | Value | Units |
---|---|---|
SCF Done: | -660.496563516 | Eh |
Zero-point correction | 0.364383 | Eh |
Thermal correction to Energy | 0.383362 | Eh |
Thermal correction to Enthalpy | 0.384307 | Eh |
Thermal correction to Gibbs Free Energy | 0.316794 | Eh |
Sum of electronic and zero-point Energies | -660.132181 | Eh |
Sum of electronic and thermal Energies | -660.113201 | Eh |
Sum of electronic and thermal Enthalpies | -660.112257 | Eh |
Sum of electronic and thermal Free Energies | -660.179769 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.0406 | -0.7269 | -0.9962 | 3.2812 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-85.9339 | -93.9402 | -93.5930 | 1.8302 | -2.6068 | 1.8504 |