GENERAL INFO

Title: 000066911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39028
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: -696.190049401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0023 0.0001 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2432 -100.8455 -96.0731 -0.0450 9.5478 -0.0243

JOB |

Energies

Energy Value Units
SCF Done: -696.190051626 Eh
Zero-point correction 0.328906 Eh
Thermal correction to Energy 0.347193 Eh
Thermal correction to Enthalpy 0.348137 Eh
Thermal correction to Gibbs Free Energy 0.280522 Eh
Sum of electronic and zero-point Energies -695.861146 Eh
Sum of electronic and thermal Energies -695.842859 Eh
Sum of electronic and thermal Enthalpies -695.841915 Eh
Sum of electronic and thermal Free Energies -695.909530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0001 0.0023 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2197 -96.0964 -100.8473 9.5271 -0.0015 -0.0028

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