GENERAL INFO

Title: 000193896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -533.702913628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4142 -1.0199 0.1352 2.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1220 -59.5849 -57.8631 -7.1830 -0.0963 -0.6295

JOB |

Energies

Energy Value Units
SCF Done: -533.702914949 Eh
Zero-point correction 0.133463 Eh
Thermal correction to Energy 0.143743 Eh
Thermal correction to Enthalpy 0.144687 Eh
Thermal correction to Gibbs Free Energy 0.095949 Eh
Sum of electronic and zero-point Energies -533.569452 Eh
Sum of electronic and thermal Energies -533.559172 Eh
Sum of electronic and thermal Enthalpies -533.558228 Eh
Sum of electronic and thermal Free Energies -533.606966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3333 1.2012 -0.0022 2.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6530 -58.2803 -57.8401 7.4066 0.0059 0.0030

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