GENERAL INFO

Title: 000092821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 3
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: -460.937702316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6346 1.3565 -0.3135 3.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4874 -56.3656 -54.4063 -2.5363 1.9763 -1.0712

JOB |

Energies

Energy Value Units
SCF Done: -460.937706617 Eh
Zero-point correction 0.174929 Eh
Thermal correction to Energy 0.186306 Eh
Thermal correction to Enthalpy 0.187250 Eh
Thermal correction to Gibbs Free Energy 0.136569 Eh
Sum of electronic and zero-point Energies -460.762777 Eh
Sum of electronic and thermal Energies -460.751401 Eh
Sum of electronic and thermal Enthalpies -460.750456 Eh
Sum of electronic and thermal Free Energies -460.801138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5836 1.4686 0.3855 3.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4234 -56.7375 -54.4983 2.8681 2.2861 0.8475

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