GENERAL INFO

Title: Mo-9b-alt1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193751
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C20H42MoNO3P2Na
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1979.74036353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0114 -5.8467 2.8945 6.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0250 -193.1420 -208.2723 0.0560 0.0269 24.6330

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