GENERAL INFO

Title: TS45_Ni
Browse item: https://iochem.udg.edu:8443/browse/handle/100/399
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 17.956696260886 Eh
high model -2796.277726734581 Eh
low real 1.043011301803 Eh
Oniom : Extrapolated energy -2813.191411693664 Eh

Spin

S^2

S**2 before annihilation = 2.0225

Dipole moment (Debye)

Dipole moment

X Y Z Total
288.6266 320.0328 361.8152 562.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
8391.4876 10659.7654 13443.4618 9669.5748 10910.6761 12154.0205

Report data Creative Commons License
This HTML file Creative Commons License