GENERAL INFO

Title: 000112241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 24 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: -1568.82487137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7547 1.9834 4.9144 8.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2559 -185.3585 -171.3655 -7.2791 5.0637 11.4201

JOB |

Energies

Energy Value Units
SCF Done: -1568.82489850 Eh
Zero-point correction 0.454750 Eh
Thermal correction to Energy 0.485478 Eh
Thermal correction to Enthalpy 0.486422 Eh
Thermal correction to Gibbs Free Energy 0.390703 Eh
Sum of electronic and zero-point Energies -1568.370149 Eh
Sum of electronic and thermal Energies -1568.339421 Eh
Sum of electronic and thermal Enthalpies -1568.338477 Eh
Sum of electronic and thermal Free Energies -1568.434196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1342 -3.0626 3.6663 8.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3193 -170.8815 -191.1792 -13.5385 -10.4251 -13.2454

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