GENERAL INFO

Title: 000016498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12372
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: -499.955571908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4619 -0.8415 -0.0091 3.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0859 -58.0196 -69.5920 3.2051 -0.1932 -0.3628

JOB |

Energies

Energy Value Units
SCF Done: -499.955556848 Eh
Zero-point correction 0.188638 Eh
Thermal correction to Energy 0.199960 Eh
Thermal correction to Enthalpy 0.200904 Eh
Thermal correction to Gibbs Free Energy 0.151254 Eh
Sum of electronic and zero-point Energies -499.766919 Eh
Sum of electronic and thermal Energies -499.755597 Eh
Sum of electronic and thermal Enthalpies -499.754653 Eh
Sum of electronic and thermal Free Energies -499.804303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4353 -0.9441 -0.0234 3.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8228 -57.9424 -69.5983 2.6165 0.0474 0.1735

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