GENERAL INFO

Title: 000156713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 O 12
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: -1715.21861437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7450 1.9637 -3.3826 7.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6968 -181.9907 -196.0991 18.1908 -3.1462 4.0815

JOB |

Energies

Energy Value Units
SCF Done: -1715.21850336 Eh
Zero-point correction 0.433468 Eh
Thermal correction to Energy 0.464946 Eh
Thermal correction to Enthalpy 0.465890 Eh
Thermal correction to Gibbs Free Energy 0.371817 Eh
Sum of electronic and zero-point Energies -1714.785035 Eh
Sum of electronic and thermal Energies -1714.753557 Eh
Sum of electronic and thermal Enthalpies -1714.752613 Eh
Sum of electronic and thermal Free Energies -1714.846686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8003 -1.7239 3.4049 7.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9182 -181.9529 -196.8535 -17.8645 5.1698 2.5293

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