GENERAL INFO

Title: /noDisp/complexes sin-piridinamno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 5 Mn 1 N 1 O 3
Calculation type: Single point Structure
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -577.978553557 Eh

Energy Value Units
HF -577.9785536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3691 0.0000 0.0211 6.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8015 -50.8909 -65.7531 0.0000 0.1289 0.0000

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