GENERAL INFO

Title: 000017685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -658.164069705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1999 -1.5704 0.1444 1.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6056 -96.0795 -90.9337 -7.9603 -0.0904 0.2531

JOB |

Energies

Energy Value Units
SCF Done: -658.164106304 Eh
Zero-point correction 0.323777 Eh
Thermal correction to Energy 0.339319 Eh
Thermal correction to Enthalpy 0.340264 Eh
Thermal correction to Gibbs Free Energy 0.281632 Eh
Sum of electronic and zero-point Energies -657.840330 Eh
Sum of electronic and thermal Energies -657.824787 Eh
Sum of electronic and thermal Enthalpies -657.823843 Eh
Sum of electronic and thermal Free Energies -657.882474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2123 1.5155 -0.4015 1.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7616 -95.7274 -91.1448 7.9550 -0.9193 1.1876

Report data Creative Commons License
This HTML file Creative Commons License