GENERAL INFO

Title: 000078880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -620.089988844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4447 -1.6561 0.8381 2.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9431 -92.8522 -85.8286 1.2068 2.6117 3.5010

JOB |

Energies

Energy Value Units
SCF Done: -620.089915812 Eh
Zero-point correction 0.314421 Eh
Thermal correction to Energy 0.332871 Eh
Thermal correction to Enthalpy 0.333816 Eh
Thermal correction to Gibbs Free Energy 0.263265 Eh
Sum of electronic and zero-point Energies -619.775495 Eh
Sum of electronic and thermal Energies -619.757044 Eh
Sum of electronic and thermal Enthalpies -619.756100 Eh
Sum of electronic and thermal Free Energies -619.826650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4501 -1.8209 0.3393 2.3523

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6727 -94.2216 -84.4965 0.3432 2.8787 1.0257

Report data Creative Commons License
This HTML file Creative Commons License