GENERAL INFO

Title: 000014490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9289
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: -460.938515749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4714 -3.3274 0.0318 3.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2189 -61.7988 -54.0193 6.2273 -0.1191 0.0137

JOB |

Energies

Energy Value Units
SCF Done: -460.938515898 Eh
Zero-point correction 0.175920 Eh
Thermal correction to Energy 0.187053 Eh
Thermal correction to Enthalpy 0.187997 Eh
Thermal correction to Gibbs Free Energy 0.137283 Eh
Sum of electronic and zero-point Energies -460.762596 Eh
Sum of electronic and thermal Energies -460.751463 Eh
Sum of electronic and thermal Enthalpies -460.750519 Eh
Sum of electronic and thermal Free Energies -460.801233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4734 -3.3273 0.0131 3.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2908 -61.9350 -54.0197 5.9297 -0.0732 -0.0051

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