Title: | 000108398 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/86024 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 10 H 18 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: | -466.422765206 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.6531 | 0.6409 | 0.6240 | 1.8796 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-65.7702 | -67.1635 | -69.8735 | 3.2911 | -0.0079 | -1.2364 |
Energy | Value | Units |
---|---|---|
SCF Done: | -466.422769040 | Eh |
Zero-point correction | 0.257558 | Eh |
Thermal correction to Energy | 0.270088 | Eh |
Thermal correction to Enthalpy | 0.271032 | Eh |
Thermal correction to Gibbs Free Energy | 0.219127 | Eh |
Sum of electronic and zero-point Energies | -466.165211 | Eh |
Sum of electronic and thermal Energies | -466.152681 | Eh |
Sum of electronic and thermal Enthalpies | -466.151737 | Eh |
Sum of electronic and thermal Free Energies | -466.203642 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.6674 | -0.5622 | 0.6596 | 1.8792 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-65.6884 | -66.8557 | -70.1046 | 3.2214 | -0.3850 | 0.8929 |