GENERAL INFO

Title: /AsqJ_cluster_models cluster_RI-1a
Browse item: https://iochem.udg.edu:8443/browse/handle/100/464
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 = 6.9809

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5621 -13.1585 -2.0459 13.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-529.3383 -1231.8839 -381.0916 -617.6810 -205.8333 -489.3780

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