GENERAL INFO

Title: 000090558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62736
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: -533.685082360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1347 0.9987 2.0938 2.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2757 -53.3127 -64.1039 6.3966 0.6281 -1.5243

JOB |

Energies

Energy Value Units
SCF Done: -533.685079810 Eh
Zero-point correction 0.134402 Eh
Thermal correction to Energy 0.145166 Eh
Thermal correction to Enthalpy 0.146111 Eh
Thermal correction to Gibbs Free Energy 0.095687 Eh
Sum of electronic and zero-point Energies -533.550677 Eh
Sum of electronic and thermal Energies -533.539913 Eh
Sum of electronic and thermal Enthalpies -533.538969 Eh
Sum of electronic and thermal Free Energies -533.589393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1328 -1.1058 -2.0404 2.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4211 -53.5140 -63.9391 -6.4924 -0.4458 -2.0737

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