GENERAL INFO

Title: 000170718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 O 6
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: -1373.82742609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1575 4.5860 2.3894 7.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7828 -162.3421 -167.8596 -18.3555 -0.4547 -7.6529

JOB |

Energies

Energy Value Units
SCF Done: -1373.82754442 Eh
Zero-point correction 0.339002 Eh
Thermal correction to Energy 0.363035 Eh
Thermal correction to Enthalpy 0.363979 Eh
Thermal correction to Gibbs Free Energy 0.285264 Eh
Sum of electronic and zero-point Energies -1373.488542 Eh
Sum of electronic and thermal Energies -1373.464509 Eh
Sum of electronic and thermal Enthalpies -1373.463565 Eh
Sum of electronic and thermal Free Energies -1373.542280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1832 4.3841 2.6937 7.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1720 -162.2656 -168.9997 -18.0316 -1.5585 -7.5410

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