GENERAL INFO

Title: 000228717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142158
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: -460.912680299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4593 -0.3247 0.0432 2.4810

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2424 -52.8762 -60.4779 -0.4692 -7.4985 3.3931

JOB |

Energies

Energy Value Units
SCF Done: -460.912707083 Eh
Zero-point correction 0.175286 Eh
Thermal correction to Energy 0.186397 Eh
Thermal correction to Enthalpy 0.187341 Eh
Thermal correction to Gibbs Free Energy 0.137329 Eh
Sum of electronic and zero-point Energies -460.737421 Eh
Sum of electronic and thermal Energies -460.726310 Eh
Sum of electronic and thermal Enthalpies -460.725366 Eh
Sum of electronic and thermal Free Energies -460.775378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4789 0.0869 0.0310 2.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6088 -55.1640 -57.6240 -2.5502 -7.8147 -3.8566

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