GENERAL INFO

Title: 000080797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50399
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: -656.939637700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8668 -1.7211 0.2938 2.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8125 -87.9097 -93.7999 -10.1327 3.2400 5.4046

JOB |

Energies

Energy Value Units
SCF Done: -656.939562421 Eh
Zero-point correction 0.300800 Eh
Thermal correction to Energy 0.317267 Eh
Thermal correction to Enthalpy 0.318212 Eh
Thermal correction to Gibbs Free Energy 0.256249 Eh
Sum of electronic and zero-point Energies -656.638763 Eh
Sum of electronic and thermal Energies -656.622295 Eh
Sum of electronic and thermal Enthalpies -656.621351 Eh
Sum of electronic and thermal Free Energies -656.683313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8617 -1.7497 0.0443 2.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6446 -89.8576 -92.1482 -10.5896 1.8052 6.0961

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