GENERAL INFO

Title: 000118284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93132
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: -658.137595160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6868 3.5782 -3.8408 5.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2044 -95.1652 -94.9448 5.5267 -0.0471 8.6910

JOB |

Energies

Energy Value Units
SCF Done: -658.137501646 Eh
Zero-point correction 0.321258 Eh
Thermal correction to Energy 0.338831 Eh
Thermal correction to Enthalpy 0.339775 Eh
Thermal correction to Gibbs Free Energy 0.276078 Eh
Sum of electronic and zero-point Energies -657.816244 Eh
Sum of electronic and thermal Energies -657.798671 Eh
Sum of electronic and thermal Enthalpies -657.797727 Eh
Sum of electronic and thermal Free Energies -657.861424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4711 2.4402 -4.7202 5.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4781 -90.9259 -99.6699 5.0335 -2.7101 8.1050

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