GENERAL INFO

Title: cluster-M06-L-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Ortuño, Manuel
Formula: C36H20ClO24Ru2
Calculation type: Geometry optimization Minimum
Method(s): UM06L

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3839.62044252 Eh

Spin

S^2

S**2 before annihilation = 1.6101

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0470 0.8344 0.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.0531 -372.0319 -383.4966 0.0111 -0.0035 -0.0213

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