GENERAL INFO

Title: 000107177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85479
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: -460.914927673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0619 -1.9441 -2.4661 3.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5449 -51.0442 -57.2121 2.2918 0.6674 -3.9208

JOB |

Energies

Energy Value Units
SCF Done: -460.914916647 Eh
Zero-point correction 0.174698 Eh
Thermal correction to Energy 0.186192 Eh
Thermal correction to Enthalpy 0.187136 Eh
Thermal correction to Gibbs Free Energy 0.136555 Eh
Sum of electronic and zero-point Energies -460.740219 Eh
Sum of electronic and thermal Energies -460.728725 Eh
Sum of electronic and thermal Enthalpies -460.727781 Eh
Sum of electronic and thermal Free Energies -460.778362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0582 -1.9221 2.4849 3.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5685 -51.0922 -57.3578 -2.3651 0.8422 3.8931

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