GENERAL INFO

Title: 000115844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -656.969125380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6726 1.2018 1.2474 2.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6390 -90.6787 -91.2507 9.3670 7.1005 -2.2734

JOB |

Energies

Energy Value Units
SCF Done: -656.969132905 Eh
Zero-point correction 0.305524 Eh
Thermal correction to Energy 0.318846 Eh
Thermal correction to Enthalpy 0.319790 Eh
Thermal correction to Gibbs Free Energy 0.264191 Eh
Sum of electronic and zero-point Energies -656.663609 Eh
Sum of electronic and thermal Energies -656.650287 Eh
Sum of electronic and thermal Enthalpies -656.649343 Eh
Sum of electronic and thermal Free Energies -656.704942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6579 1.2659 -1.2026 2.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2959 -91.0614 -91.0981 -9.6571 6.6562 2.3870

Report data Creative Commons License
This HTML file Creative Commons License