GENERAL INFO

Title: 000189005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117362
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: -611.183245190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7929 -2.0994 -0.3323 2.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3148 -69.0410 -63.8950 7.5585 -9.3836 2.8520

JOB |

Energies

Energy Value Units
SCF Done: -611.183252143 Eh
Zero-point correction 0.182664 Eh
Thermal correction to Energy 0.195736 Eh
Thermal correction to Enthalpy 0.196680 Eh
Thermal correction to Gibbs Free Energy 0.142660 Eh
Sum of electronic and zero-point Energies -611.000588 Eh
Sum of electronic and thermal Energies -610.987516 Eh
Sum of electronic and thermal Enthalpies -610.986572 Eh
Sum of electronic and thermal Free Energies -611.040592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8056 2.0921 0.3074 2.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9879 -66.9638 -65.6538 4.3961 10.9504 -3.9292

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