GENERAL INFO

Title: Ellagic_acid
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195329
Program: Gaussian 09 IA32W-G09RevA.02
Author: Semenov, Valentin
Formula: C14H6O8
Calculation type: Geometry optimization Minimum
Method(s): RM062X

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -1139.05123549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5907 -138.1671 -122.4562 -45.2476 0.0000 0.0000

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