GENERAL INFO

Title: 000001494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/851
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: -611.176750635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6691 1.4287 -1.0703 4.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3801 -76.8724 -63.7299 2.9828 0.7346 7.5156

JOB |

Energies

Energy Value Units
SCF Done: -611.176761484 Eh
Zero-point correction 0.184309 Eh
Thermal correction to Energy 0.196779 Eh
Thermal correction to Enthalpy 0.197723 Eh
Thermal correction to Gibbs Free Energy 0.145564 Eh
Sum of electronic and zero-point Energies -610.992452 Eh
Sum of electronic and thermal Energies -610.979983 Eh
Sum of electronic and thermal Enthalpies -610.979038 Eh
Sum of electronic and thermal Free Energies -611.031197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5164 -2.0821 0.5054 4.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6417 -79.1589 -62.3931 2.0027 -0.7181 -4.5395

Report data Creative Commons License
This HTML file Creative Commons License