GENERAL INFO

Title: 5_Ni
Browse item: https://iochem.udg.edu:8443/browse/handle/100/396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Borowski, Tomasz
Formula: C 977 H 2495 N 262 Ni 1 O 795 S 8
Calculation type: Single point Structure
Method(s): ONIOM B3LYP AMBER

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -5 3 2 3 2 3

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -2797.99121877 Eh
low model 78.859418379261 Eh
high model -2797.991218773279 Eh
low real 61.957011849911 Eh
Oniom : Extrapolated energy -2814.893625302629 Eh

Energy Value Units
HF 78.8594184 Eh

Spin

S^2

S**2 before annihilation = 2.0040

Dipole moment (Debye)

Dipole moment

X Y Z Total
288.0252 318.5721 359.2249 559.9011

Quadrupole moment

XX YY ZZ XY XZ YZ
8371.8362 10554.0511 13257.2305 9599.8375 10820.6076 12003.9072

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