GENERAL INFO

Title: 000066474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 12 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: -1521.76990303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0001 -0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6578 -147.9162 -194.6385 0.0001 0.0011 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -1521.76990303 Eh
Zero-point correction 0.302928 Eh
Thermal correction to Energy 0.328218 Eh
Thermal correction to Enthalpy 0.329162 Eh
Thermal correction to Gibbs Free Energy 0.246939 Eh
Sum of electronic and zero-point Energies -1521.466975 Eh
Sum of electronic and thermal Energies -1521.441685 Eh
Sum of electronic and thermal Enthalpies -1521.440741 Eh
Sum of electronic and thermal Free Energies -1521.522964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0001 -0.0001 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6579 -147.9162 -194.6385 0.0003 -0.0011 -0.0054

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