GENERAL INFO

Title: 000031789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -534.766020285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3259 2.7961 -1.6746 4.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3188 -53.6003 -60.5676 0.2761 -9.9262 2.5572

JOB |

Energies

Energy Value Units
SCF Done: -534.766024403 Eh
Zero-point correction 0.156735 Eh
Thermal correction to Energy 0.167358 Eh
Thermal correction to Enthalpy 0.168302 Eh
Thermal correction to Gibbs Free Energy 0.119837 Eh
Sum of electronic and zero-point Energies -534.609290 Eh
Sum of electronic and thermal Energies -534.598667 Eh
Sum of electronic and thermal Enthalpies -534.597722 Eh
Sum of electronic and thermal Free Energies -534.646188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2986 -2.9650 1.3982 4.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0259 -53.7336 -60.2525 -1.1198 10.0049 3.2478

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