GENERAL INFO

Title: 000179583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 18 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: -1753.67009357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7522 1.0329 1.4773 10.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0689 -225.5354 -224.7049 -13.0737 14.5858 -8.4903

JOB |

Energies

Energy Value Units
SCF Done: -1753.67003837 Eh
Zero-point correction 0.401040 Eh
Thermal correction to Energy 0.431952 Eh
Thermal correction to Enthalpy 0.432896 Eh
Thermal correction to Gibbs Free Energy 0.337918 Eh
Sum of electronic and zero-point Energies -1753.268998 Eh
Sum of electronic and thermal Energies -1753.238087 Eh
Sum of electronic and thermal Enthalpies -1753.237142 Eh
Sum of electronic and thermal Free Energies -1753.332120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7813 1.6103 0.1339 10.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6931 -232.9158 -217.7678 -3.3070 18.2969 -3.3336

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