GENERAL INFO

Title: TS67_Ni
Browse item: https://iochem.udg.edu:8443/browse/handle/100/397
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 7.143691651687 Eh
high model -2796.305568997650 Eh
low real -9.739835838610 Eh
Oniom : Extrapolated energy -2813.189096487947 Eh

Spin

S^2

S**2 before annihilation = 2.0035

Dipole moment (Debye)

Dipole moment

X Y Z Total
291.1014 319.0431 365.4916 565.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
8524.8727 10556.6065 13706.7113 9726.7536 11087.6612 12223.7916

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