Title: | 000109183 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85521 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 14 H 30 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: | -700.957064799 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.1192 | 0.2528 | -2.4418 | 2.4578 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-103.7081 | -100.1306 | -101.3559 | -1.1637 | -12.8212 | -1.3940 |
Energy | Value | Units |
---|---|---|
SCF Done: | -700.957059882 | Eh |
Zero-point correction | 0.415596 | Eh |
Thermal correction to Energy | 0.437748 | Eh |
Thermal correction to Enthalpy | 0.438692 | Eh |
Thermal correction to Gibbs Free Energy | 0.361718 | Eh |
Sum of electronic and zero-point Energies | -700.541464 | Eh |
Sum of electronic and thermal Energies | -700.519312 | Eh |
Sum of electronic and thermal Enthalpies | -700.518368 | Eh |
Sum of electronic and thermal Free Energies | -700.595342 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.1254 | -0.3773 | -2.4255 | 2.4579 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-103.6137 | -99.9938 | -101.6694 | -0.5165 | 12.9086 | 1.3934 |