GENERAL INFO

Title: 000023827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15834
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: -538.024615463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5418 -1.8176 0.0661 2.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5681 -69.8943 -73.5704 7.6602 0.7922 0.2274

JOB |

Energies

Energy Value Units
SCF Done: -538.024618784 Eh
Zero-point correction 0.195165 Eh
Thermal correction to Energy 0.207356 Eh
Thermal correction to Enthalpy 0.208300 Eh
Thermal correction to Gibbs Free Energy 0.155291 Eh
Sum of electronic and zero-point Energies -537.829454 Eh
Sum of electronic and thermal Energies -537.817263 Eh
Sum of electronic and thermal Enthalpies -537.816318 Eh
Sum of electronic and thermal Free Energies -537.869328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5230 -1.8336 -0.0612 2.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3709 -70.2081 -73.5595 -7.5634 0.9233 -0.2272

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