Title: | 000109320 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85423 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 15 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: | -739.058378259 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.9127 | 0.3479 | -1.4414 | 1.7411 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-107.4560 | -107.4957 | -112.6278 | 1.1239 | -9.3738 | 0.5614 |
Energy | Value | Units |
---|---|---|
SCF Done: | -739.058349053 | Eh |
Zero-point correction | 0.422009 | Eh |
Thermal correction to Energy | 0.444417 | Eh |
Thermal correction to Enthalpy | 0.445362 | Eh |
Thermal correction to Gibbs Free Energy | 0.366643 | Eh |
Sum of electronic and zero-point Energies | -738.636340 | Eh |
Sum of electronic and thermal Energies | -738.613932 | Eh |
Sum of electronic and thermal Enthalpies | -738.612987 | Eh |
Sum of electronic and thermal Free Energies | -738.691706 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.8972 | 0.4559 | -1.4203 | 1.7407 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-107.3737 | -107.6561 | -112.6508 | 1.7902 | -9.2943 | 1.0579 |