GENERAL INFO

Title: 000157342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95070
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: -656.969188449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5684 -0.2041 1.7144 1.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8978 -88.6908 -96.6173 -0.8833 0.3179 0.1397

JOB |

Energies

Energy Value Units
SCF Done: -656.969200765 Eh
Zero-point correction 0.305784 Eh
Thermal correction to Energy 0.319826 Eh
Thermal correction to Enthalpy 0.320770 Eh
Thermal correction to Gibbs Free Energy 0.264556 Eh
Sum of electronic and zero-point Energies -656.663417 Eh
Sum of electronic and thermal Energies -656.649375 Eh
Sum of electronic and thermal Enthalpies -656.648431 Eh
Sum of electronic and thermal Free Energies -656.704645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5842 -0.1738 -1.7123 1.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8869 -88.7719 -96.6602 0.3348 0.1586 -0.1823

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