GENERAL INFO

Title: 000273114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H16O8
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: -1676.29606303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0010 0.0166 0.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9867 -200.8006 -156.7676 -0.1642 -0.0732 -0.1763

JOB |

Energies

Energy Value Units
SCF Done: -1676.29604773 Eh
Zero-point correction 0.368173 Eh
Thermal correction to Energy 0.396932 Eh
Thermal correction to Enthalpy 0.397876 Eh
Thermal correction to Gibbs Free Energy 0.307345 Eh
Sum of electronic and zero-point Energies -1675.927875 Eh
Sum of electronic and thermal Energies -1675.899115 Eh
Sum of electronic and thermal Enthalpies -1675.898171 Eh
Sum of electronic and thermal Free Energies -1675.988703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0164 -0.0002 -0.0015 0.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7642 -201.0520 -200.7415 -0.0050 -0.0041 0.1078

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