GENERAL INFO

Title: 000184790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -621.304218232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0052 1.0872 -1.8792 2.1711

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2886 -91.3905 -94.6801 -0.6174 1.9470 4.4556

JOB |

Energies

Energy Value Units
SCF Done: -621.304218286 Eh
Zero-point correction 0.339243 Eh
Thermal correction to Energy 0.357342 Eh
Thermal correction to Enthalpy 0.358286 Eh
Thermal correction to Gibbs Free Energy 0.291190 Eh
Sum of electronic and zero-point Energies -620.964975 Eh
Sum of electronic and thermal Energies -620.946876 Eh
Sum of electronic and thermal Enthalpies -620.945932 Eh
Sum of electronic and thermal Free Energies -621.013028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0373 1.0551 -1.8970 2.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2585 -91.4187 -94.8588 -0.2724 1.8195 4.5953

Report data Creative Commons License
This HTML file Creative Commons License