GENERAL INFO

Title: 000168586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 5
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: -611.210127238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3195 2.8135 2.2891 3.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9238 -73.6520 -62.5343 -0.8311 -4.6589 -0.5285

JOB |

Energies

Energy Value Units
SCF Done: -611.210128425 Eh
Zero-point correction 0.186082 Eh
Thermal correction to Energy 0.197624 Eh
Thermal correction to Enthalpy 0.198568 Eh
Thermal correction to Gibbs Free Energy 0.149853 Eh
Sum of electronic and zero-point Energies -611.024046 Eh
Sum of electronic and thermal Energies -611.012505 Eh
Sum of electronic and thermal Enthalpies -611.011560 Eh
Sum of electronic and thermal Free Energies -611.060275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5738 2.8113 2.1252 3.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3017 -73.7599 -63.0421 -0.6109 -5.0030 -0.4262

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