GENERAL INFO

Title: 000020949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14677
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: -499.950493726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9915 1.9699 0.6973 3.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6064 -65.9882 -68.7097 -2.4229 1.7226 0.7122

JOB |

Energies

Energy Value Units
SCF Done: -499.950499992 Eh
Zero-point correction 0.189200 Eh
Thermal correction to Energy 0.200204 Eh
Thermal correction to Enthalpy 0.201149 Eh
Thermal correction to Gibbs Free Energy 0.152628 Eh
Sum of electronic and zero-point Energies -499.761300 Eh
Sum of electronic and thermal Energies -499.750296 Eh
Sum of electronic and thermal Enthalpies -499.749351 Eh
Sum of electronic and thermal Free Energies -499.797872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9576 -2.1268 -0.2137 3.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0832 -65.8713 -69.1052 2.0687 -0.2978 0.5933

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