GENERAL INFO

Title: 000181852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1829.43568361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2479 1.6499 0.6043 2.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.7575 -202.9830 -190.3116 -2.3755 4.7086 -6.8069

JOB |

Energies

Energy Value Units
SCF Done: -1829.43559176 Eh
Zero-point correction 0.446714 Eh
Thermal correction to Energy 0.482845 Eh
Thermal correction to Enthalpy 0.483789 Eh
Thermal correction to Gibbs Free Energy 0.373054 Eh
Sum of electronic and zero-point Energies -1828.988877 Eh
Sum of electronic and thermal Energies -1828.952747 Eh
Sum of electronic and thermal Enthalpies -1828.951803 Eh
Sum of electronic and thermal Free Energies -1829.062538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2565 -1.5319 -0.8492 2.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5870 -200.8825 -192.2601 2.9083 -3.4452 -8.3947

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