GENERAL INFO

Title: 000223007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O3
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: -689.298245833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4952 3.1580 -0.7811 3.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8282 -90.7971 -93.1930 -3.2650 -5.2934 -2.2306

JOB |

Energies

Energy Value Units
SCF Done: -689.298252795 Eh
Zero-point correction 0.212394 Eh
Thermal correction to Energy 0.225627 Eh
Thermal correction to Enthalpy 0.226571 Eh
Thermal correction to Gibbs Free Energy 0.171846 Eh
Sum of electronic and zero-point Energies -689.085858 Eh
Sum of electronic and thermal Energies -689.072626 Eh
Sum of electronic and thermal Enthalpies -689.071682 Eh
Sum of electronic and thermal Free Energies -689.126406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4657 -3.0725 1.0821 3.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4992 -91.2483 -93.0467 4.0882 4.3987 -2.4002

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