GENERAL INFO

Title: 000146803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 O 8
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: -1524.12702076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6150 1.2399 -0.9804 6.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8178 -191.4286 -187.7598 19.6075 -11.6348 -3.6365

JOB |

Energies

Energy Value Units
SCF Done: -1524.12701993 Eh
Zero-point correction 0.345216 Eh
Thermal correction to Energy 0.371881 Eh
Thermal correction to Enthalpy 0.372825 Eh
Thermal correction to Gibbs Free Energy 0.288842 Eh
Sum of electronic and zero-point Energies -1523.781804 Eh
Sum of electronic and thermal Energies -1523.755139 Eh
Sum of electronic and thermal Enthalpies -1523.754195 Eh
Sum of electronic and thermal Free Energies -1523.838178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6279 1.1750 -0.9726 6.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5522 -191.3980 -187.3612 19.6116 -12.3511 -3.7545

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