GENERAL INFO

Title: 000024806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -537.999396749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5748 -2.1080 -1.3682 3.5980

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1094 -67.7828 -72.8032 -11.7733 7.1014 1.4010

JOB |

Energies

Energy Value Units
SCF Done: -537.999386806 Eh
Zero-point correction 0.193274 Eh
Thermal correction to Energy 0.205874 Eh
Thermal correction to Enthalpy 0.206819 Eh
Thermal correction to Gibbs Free Energy 0.154238 Eh
Sum of electronic and zero-point Energies -537.806113 Eh
Sum of electronic and thermal Energies -537.793512 Eh
Sum of electronic and thermal Enthalpies -537.792568 Eh
Sum of electronic and thermal Free Energies -537.845149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5645 -2.1439 1.3313 3.5980

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5886 -68.3794 -73.1909 12.0128 6.7067 -1.7512

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