GENERAL INFO

Title: /noDisp/complexes sin-hfecl2sextup
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 1 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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -1044.96453152 Eh

Energy Value Units
HF -1044.9645315 Eh

Spin

S^2

S**2 before annihilation = 8.7622

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.8827 0.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4312 -47.8089 -44.1307 0.0000 0.0000 0.0000

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