GENERAL INFO

Title: /AsqJ_cluster_models cluster_RI-1b
Browse item: https://iochem.udg.edu:8443/browse/handle/100/468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Wojdyła, Zuzanna
Formula:
Calculation type: Single point Structure
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Spin

S^2

S**2 before annihilation = 7.0258

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4860 -12.6584 -1.5219 13.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-527.3207 -1196.6718 -345.5774 -601.8323 -183.9246 -451.1624

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