GENERAL INFO

Title: 000166364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -696.187971462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0254 0.7313 -3.2822 3.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3506 -102.4672 -92.6715 0.1710 -1.7876 -3.0937

JOB |

Energies

Energy Value Units
SCF Done: -696.187934746 Eh
Zero-point correction 0.327447 Eh
Thermal correction to Energy 0.344603 Eh
Thermal correction to Enthalpy 0.345547 Eh
Thermal correction to Gibbs Free Energy 0.281743 Eh
Sum of electronic and zero-point Energies -695.860487 Eh
Sum of electronic and thermal Energies -695.843332 Eh
Sum of electronic and thermal Enthalpies -695.842388 Eh
Sum of electronic and thermal Free Energies -695.906191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1488 -1.0738 -3.1441 3.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5585 -101.5815 -94.4980 -0.6106 1.4552 3.8716

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