GENERAL INFO

Title: 000008095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5559
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: -460.924004217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1882 -3.2820 0.0257 3.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2631 -59.0261 -53.3384 4.5263 0.0545 0.0193

JOB |

Energies

Energy Value Units
SCF Done: -460.924005714 Eh
Zero-point correction 0.174624 Eh
Thermal correction to Energy 0.186280 Eh
Thermal correction to Enthalpy 0.187224 Eh
Thermal correction to Gibbs Free Energy 0.134947 Eh
Sum of electronic and zero-point Energies -460.749381 Eh
Sum of electronic and thermal Energies -460.737726 Eh
Sum of electronic and thermal Enthalpies -460.736782 Eh
Sum of electronic and thermal Free Energies -460.789059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1519 -3.2950 0.0142 3.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3577 -59.2912 -53.3385 4.7004 0.0649 -0.0038

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