GENERAL INFO

Title: /noDisp/complexes sin-ch3-fecl2sextup
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Cl 2 Fe 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1084.29804003 Eh

Energy Value Units
HF -1084.29804 Eh

Spin

S^2

S**2 before annihilation = 8.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 2.4452 -0.0660 2.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6459 -48.7317 -45.7473 0.0027 0.0003 0.0357

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