GENERAL INFO

Title: 000136849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -538.045196687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0137 -1.3410 0.0468 3.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6088 -68.3387 -73.2822 7.0513 0.1152 -0.0416

JOB |

Energies

Energy Value Units
SCF Done: -538.045195511 Eh
Zero-point correction 0.194131 Eh
Thermal correction to Energy 0.205631 Eh
Thermal correction to Enthalpy 0.206575 Eh
Thermal correction to Gibbs Free Energy 0.157009 Eh
Sum of electronic and zero-point Energies -537.851065 Eh
Sum of electronic and thermal Energies -537.839564 Eh
Sum of electronic and thermal Enthalpies -537.838620 Eh
Sum of electronic and thermal Free Energies -537.888186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9929 1.3863 0.0593 3.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6183 -68.6056 -73.2811 7.1022 -0.1492 0.0129

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