GENERAL INFO

Title: 11_Ni
Browse item: https://iochem.udg.edu:8443/browse/handle/100/401
Program: Gaussian 09
Author: Borowski, Tomasz
Formula: C 977.0 H 2495.0 N 262.0 Ni 1.0 O 795.0 S 8.0
Calculation type: Single point Structure
Method(s): ONIOM B3LYP AMBER

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -5 3

JOB |

Energies

Energy Value Units
low model 100.322619060640 Eh
high model -2798.007783434190 Eh
low real 83.442570300298 Eh
Oniom : Extrapolated energy -2814.887832194532 Eh

Energy Value Units
HF 100.3226191 Eh

Spin

S^2

S**2 before annihilation = 2.0036

Dipole moment (Debye)

Dipole moment

X Y Z Total
288.1449 312.1220 361.9459 558.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
8396.9128 10056.7264 13431.6954 9416.4869 10876.6373 11854.8441

Report data Creative Commons License
This HTML file Creative Commons License