GENERAL INFO

Title: /noDisp/complexes sin-cnfecl2sextup
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Cl 2 Fe 1 N 1
Calculation type: Single point Structure
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 6

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1137.22799046 Eh

Energy Value Units
HF -1137.2279905 Eh

Spin

S^2

S**2 before annihilation = 8.7697

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 2.5009 0.0000 2.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8069 -66.5548 -54.4823 -0.0002 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License