GENERAL INFO

Title: cluster-B3LYP-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Ortuño, Manuel
Formula: C36H20ClO24Ru2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3839.93524076 Eh

Spin

S^2

S**2 before annihilation = 3.7743

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0019 0.6403 0.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-374.6241 -376.0029 -392.9577 -0.0001 -0.0009 -0.0081

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