Title: | 000105538 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/86718 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 16 H 28 O 1 |
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: | -700.734879817 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.5768 | -1.5041 | 2.5727 | 3.0354 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-103.6512 | -111.5315 | -109.4065 | -1.6649 | -2.1720 | 9.7711 |
Energy | Value | Units |
---|---|---|
SCF Done: | -700.734889695 | Eh |
Zero-point correction | 0.404962 | Eh |
Thermal correction to Energy | 0.424068 | Eh |
Thermal correction to Enthalpy | 0.425012 | Eh |
Thermal correction to Gibbs Free Energy | 0.356907 | Eh |
Sum of electronic and zero-point Energies | -700.329927 | Eh |
Sum of electronic and thermal Energies | -700.310822 | Eh |
Sum of electronic and thermal Enthalpies | -700.309878 | Eh |
Sum of electronic and thermal Free Energies | -700.377983 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.5400 | 1.5197 | -2.5713 | 3.0352 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-103.5191 | -111.7481 | -109.5128 | 1.5181 | 2.4147 | 9.7926 |