GENERAL INFO

Title: /noDisp/complexes sin-brcunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 9 Br 1 Cu 1 N 3
Calculation type: Single point Structure
Method(s): B3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -380.293982331 Eh

Energy Value Units
HF -380.2939823 Eh

Spin

S^2

S**2 before annihilation = 0.7535

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7039 -0.0008 0.7942 10.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0072 -21.5463 -42.5563 -0.0128 -2.5965 -0.0012

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