GENERAL INFO

Title: 000087346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -536.056743084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5477 0.0700 5.1055 5.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8242 -51.5273 -62.9354 -0.0175 0.7700 -0.1693

JOB |

Energies

Energy Value Units
SCF Done: -536.056742762 Eh
Zero-point correction 0.177919 Eh
Thermal correction to Energy 0.190831 Eh
Thermal correction to Enthalpy 0.191776 Eh
Thermal correction to Gibbs Free Energy 0.138949 Eh
Sum of electronic and zero-point Energies -535.878824 Eh
Sum of electronic and thermal Energies -535.865911 Eh
Sum of electronic and thermal Enthalpies -535.864967 Eh
Sum of electronic and thermal Free Energies -535.917794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4377 0.0118 -5.1167 5.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8751 -51.5264 -63.2217 0.0377 0.9110 -0.0007

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