GENERAL INFO

Title: 000092564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59919
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: -656.922088924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6414 0.6954 1.6461 1.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5337 -90.2166 -96.2034 -10.9727 -9.8696 -2.9483

JOB |

Energies

Energy Value Units
SCF Done: -656.922117842 Eh
Zero-point correction 0.298058 Eh
Thermal correction to Energy 0.315365 Eh
Thermal correction to Enthalpy 0.316310 Eh
Thermal correction to Gibbs Free Energy 0.253953 Eh
Sum of electronic and zero-point Energies -656.624060 Eh
Sum of electronic and thermal Energies -656.606752 Eh
Sum of electronic and thermal Enthalpies -656.605808 Eh
Sum of electronic and thermal Free Energies -656.668165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7285 -1.0187 -1.4271 1.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7210 -93.3190 -95.0098 12.2916 6.5038 -4.6003

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