GENERAL INFO

Title: 000078215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -499.921386736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9678 -0.7615 1.1961 2.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7830 -60.5018 -68.8645 -1.2719 0.1673 2.8900

JOB |

Energies

Energy Value Units
SCF Done: -499.921394903 Eh
Zero-point correction 0.188418 Eh
Thermal correction to Energy 0.200063 Eh
Thermal correction to Enthalpy 0.201007 Eh
Thermal correction to Gibbs Free Energy 0.151156 Eh
Sum of electronic and zero-point Energies -499.732977 Eh
Sum of electronic and thermal Energies -499.721332 Eh
Sum of electronic and thermal Enthalpies -499.720388 Eh
Sum of electronic and thermal Free Energies -499.770239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9906 -0.6761 1.2097 2.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9011 -60.2668 -69.1774 -1.2048 -0.0868 2.5433

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