GENERAL INFO

Title: 8_Ni
Browse item: https://iochem.udg.edu:8443/browse/handle/100/393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Borowski, Tomasz
Formula:
Calculation type: Single point Structure
Method(s): ONIOM B3LYP AMBER

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Energy Value Units
low model 67.010864736913 Eh
high model -2796.462448013044 Eh
low real 50.112123257199 Eh
Oniom : Extrapolated energy -2813.361189492758 Eh

Spin

S^2

S**2 before annihilation = 2.0031

Dipole moment (Debye)

Dipole moment

X Y Z Total
293.7746 316.9573 366.0545 566.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
8682.7093 10436.1356 13737.1060 9763.2945 11199.3902 12182.5284

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