Title: | 000106965 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/86254 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 18 H 36 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: | -856.805491930 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.7109 | -0.5823 | -1.6428 | 1.8823 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-116.7037 | -128.9568 | -134.3810 | -0.3286 | 0.2745 | -4.2089 |
Energy | Value | Units |
---|---|---|
SCF Done: | -856.805391469 | Eh |
Zero-point correction | 0.505028 | Eh |
Thermal correction to Energy | 0.530671 | Eh |
Thermal correction to Enthalpy | 0.531615 | Eh |
Thermal correction to Gibbs Free Energy | 0.445915 | Eh |
Sum of electronic and zero-point Energies | -856.300364 | Eh |
Sum of electronic and thermal Energies | -856.274721 | Eh |
Sum of electronic and thermal Enthalpies | -856.273777 | Eh |
Sum of electronic and thermal Free Energies | -856.359476 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.6831 | 0.8235 | -1.5482 | 1.8820 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-116.7431 | -130.1959 | -133.0284 | -0.5981 | -0.1159 | 4.7529 |