GENERAL INFO

Title: 000019826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -461.885601874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4749 -4.7951 -0.3406 5.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9677 -68.0723 -56.7518 -6.8903 -0.7666 0.1573

JOB |

Energies

Energy Value Units
SCF Done: -461.885598471 Eh
Zero-point correction 0.183242 Eh
Thermal correction to Energy 0.193730 Eh
Thermal correction to Enthalpy 0.194675 Eh
Thermal correction to Gibbs Free Energy 0.146645 Eh
Sum of electronic and zero-point Energies -461.702357 Eh
Sum of electronic and thermal Energies -461.691868 Eh
Sum of electronic and thermal Enthalpies -461.690924 Eh
Sum of electronic and thermal Free Energies -461.738954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1976 -4.8682 0.3900 5.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1484 -69.2772 -56.8151 6.5562 -0.9615 0.2481

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