GENERAL INFO

Title: 000031264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20294
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: -460.926141002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -0.0026 2.3556 2.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1861 -53.1830 -53.7724 0.0012 0.0023 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -460.926098451 Eh
Zero-point correction 0.176294 Eh
Thermal correction to Energy 0.186066 Eh
Thermal correction to Enthalpy 0.187010 Eh
Thermal correction to Gibbs Free Energy 0.142304 Eh
Sum of electronic and zero-point Energies -460.749805 Eh
Sum of electronic and thermal Energies -460.740033 Eh
Sum of electronic and thermal Enthalpies -460.739088 Eh
Sum of electronic and thermal Free Energies -460.783795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 0.0026 2.3557 2.3557

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1829 -53.1870 -53.6992 -0.0003 0.0020 0.0028

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