GENERAL INFO

Title: 000129314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 24 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: -1681.04677966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1951 -2.6017 0.1868 2.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.7840 -222.8885 -187.5332 1.6241 15.0230 -2.2478

JOB |

Energies

Energy Value Units
SCF Done: -1681.04680321 Eh
Zero-point correction 0.456345 Eh
Thermal correction to Energy 0.488908 Eh
Thermal correction to Enthalpy 0.489852 Eh
Thermal correction to Gibbs Free Energy 0.391521 Eh
Sum of electronic and zero-point Energies -1680.590458 Eh
Sum of electronic and thermal Energies -1680.557895 Eh
Sum of electronic and thermal Enthalpies -1680.556951 Eh
Sum of electronic and thermal Free Energies -1680.655282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2277 -2.5849 -0.2047 2.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.7865 -223.0448 -187.4628 -1.6175 14.9246 2.2459

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