GENERAL INFO

Title: 000014005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 20 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: -1865.11621984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4636 3.2746 -0.9822 4.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7514 -194.9404 -225.7281 -18.0768 14.0790 14.3744

JOB |

Energies

Energy Value Units
SCF Done: -1865.11622445 Eh
Zero-point correction 0.402844 Eh
Thermal correction to Energy 0.440107 Eh
Thermal correction to Enthalpy 0.441052 Eh
Thermal correction to Gibbs Free Energy 0.327689 Eh
Sum of electronic and zero-point Energies -1864.713381 Eh
Sum of electronic and thermal Energies -1864.676117 Eh
Sum of electronic and thermal Enthalpies -1864.675173 Eh
Sum of electronic and thermal Free Energies -1864.788535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4301 3.2741 -1.0635 4.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8852 -194.3770 -226.1571 -16.8412 16.2336 12.9655

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