GENERAL INFO

Title: 000000008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5386
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: -536.086128561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3769 -2.1747 -0.7858 2.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5819 -59.1777 -64.2195 6.3450 -5.2227 1.3352

JOB |

Energies

Energy Value Units
SCF Done: -536.086159770 Eh
Zero-point correction 0.178496 Eh
Thermal correction to Energy 0.190353 Eh
Thermal correction to Enthalpy 0.191297 Eh
Thermal correction to Gibbs Free Energy 0.141601 Eh
Sum of electronic and zero-point Energies -535.907664 Eh
Sum of electronic and thermal Energies -535.895807 Eh
Sum of electronic and thermal Enthalpies -535.894862 Eh
Sum of electronic and thermal Free Energies -535.944559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3327 -2.2557 0.6149 2.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6632 -58.6803 -64.3662 -6.0283 -5.6418 -0.9023

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