GENERAL INFO

Title: 7_Ni
Browse item: https://iochem.udg.edu:8443/browse/handle/100/394
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 1.899462511182 Eh
high model -2796.305693063947 Eh
low real -14.999208646315 Eh
Oniom : Extrapolated energy -2813.204364221444 Eh

Spin

S^2

S**2 before annihilation = 2.0039

Dipole moment (Debye)

Dipole moment

X Y Z Total
289.5762 321.1314 366.0672 566.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
8442.3424 10706.3918 13739.8567 9732.6849 11051.9455 12325.3029

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