GENERAL INFO

Title: 000093694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 4
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: -612.131256639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2882 3.7993 -0.4982 3.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4168 -73.2031 -72.9305 2.8391 1.9487 1.7769

JOB |

Energies

Energy Value Units
SCF Done: -612.131171250 Eh
Zero-point correction 0.194133 Eh
Thermal correction to Energy 0.204756 Eh
Thermal correction to Enthalpy 0.205700 Eh
Thermal correction to Gibbs Free Energy 0.158400 Eh
Sum of electronic and zero-point Energies -611.937038 Eh
Sum of electronic and thermal Energies -611.926415 Eh
Sum of electronic and thermal Enthalpies -611.925471 Eh
Sum of electronic and thermal Free Energies -611.972771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3106 -3.7248 0.8924 3.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3823 -73.0196 -73.3282 -2.7056 -1.5664 1.7636

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