GENERAL INFO

Title: 000076906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48420
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: -533.664763344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 2.1164 -0.0001 2.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6415 -47.3909 -61.0231 -0.0013 8.3437 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -533.664760450 Eh
Zero-point correction 0.133313 Eh
Thermal correction to Energy 0.144783 Eh
Thermal correction to Enthalpy 0.145727 Eh
Thermal correction to Gibbs Free Energy 0.094825 Eh
Sum of electronic and zero-point Energies -533.531447 Eh
Sum of electronic and thermal Energies -533.519977 Eh
Sum of electronic and thermal Enthalpies -533.519033 Eh
Sum of electronic and thermal Free Energies -533.569936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.1165 0.0001 2.1165

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2647 -47.7345 -61.3997 -0.0004 -8.2584 0.0000

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