GENERAL INFO

Title: 000000452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 6
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: -685.149116620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0635 0.3299 -0.1570 3.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3726 -70.4014 -68.3677 -1.0405 0.9382 -0.1378

JOB |

Energies

Energy Value Units
SCF Done: -685.149140959 Eh
Zero-point correction 0.165800 Eh
Thermal correction to Energy 0.178209 Eh
Thermal correction to Enthalpy 0.179153 Eh
Thermal correction to Gibbs Free Energy 0.128066 Eh
Sum of electronic and zero-point Energies -684.983341 Eh
Sum of electronic and thermal Energies -684.970932 Eh
Sum of electronic and thermal Enthalpies -684.969988 Eh
Sum of electronic and thermal Free Energies -685.021075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9869 0.7450 -0.2013 3.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4726 -70.5472 -68.3744 1.0763 0.6599 -0.0579

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