GENERAL INFO

Title: 000152196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -618.844336252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1762 0.4177 -1.0822 1.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1597 -86.9972 -86.8454 -10.5928 2.6337 5.2527

JOB |

Energies

Energy Value Units
SCF Done: -618.844327856 Eh
Zero-point correction 0.292443 Eh
Thermal correction to Energy 0.309871 Eh
Thermal correction to Enthalpy 0.310815 Eh
Thermal correction to Gibbs Free Energy 0.243169 Eh
Sum of electronic and zero-point Energies -618.551885 Eh
Sum of electronic and thermal Energies -618.534457 Eh
Sum of electronic and thermal Enthalpies -618.533513 Eh
Sum of electronic and thermal Free Energies -618.601159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1715 0.4139 1.0844 1.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8488 -87.1885 -86.9205 10.5705 2.4786 -5.2627

Report data Creative Commons License
This HTML file Creative Commons License