GENERAL INFO

Title: /AsqJ_cluster_models cluster_TS-1a
Browse item: https://iochem.udg.edu:8443/browse/handle/100/463
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 = 6.5679

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0875 -11.1716 -0.3744 11.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.1161 -1079.2488 -279.1751 -454.7425 -67.2539 -362.6842

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