GENERAL INFO

Title: 000077844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53555
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: -499.930456805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5018 0.5539 0.0148 1.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6690 -61.0678 -69.0775 5.2672 -0.0983 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -499.930455290 Eh
Zero-point correction 0.188580 Eh
Thermal correction to Energy 0.200183 Eh
Thermal correction to Enthalpy 0.201127 Eh
Thermal correction to Gibbs Free Energy 0.151057 Eh
Sum of electronic and zero-point Energies -499.741875 Eh
Sum of electronic and thermal Energies -499.730272 Eh
Sum of electronic and thermal Enthalpies -499.729328 Eh
Sum of electronic and thermal Free Energies -499.779398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4909 -0.5827 0.0019 1.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5709 -61.3063 -69.0780 5.1707 0.0067 -0.0043

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