GENERAL INFO

Title: 000230351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O3
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: -460.920445497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6740 -0.7703 2.8354 3.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1387 -50.2484 -54.9219 8.8779 -0.1453 -0.3323

JOB |

Energies

Energy Value Units
SCF Done: -460.920257859 Eh
Zero-point correction 0.177760 Eh
Thermal correction to Energy 0.187383 Eh
Thermal correction to Enthalpy 0.188327 Eh
Thermal correction to Gibbs Free Energy 0.143849 Eh
Sum of electronic and zero-point Energies -460.742497 Eh
Sum of electronic and thermal Energies -460.732875 Eh
Sum of electronic and thermal Enthalpies -460.731930 Eh
Sum of electronic and thermal Free Energies -460.776409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0187 2.6082 2.8184 3.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6979 -62.7793 -54.9768 -7.6823 -0.2718 0.0920

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