GENERAL INFO

Title: /noDisp/complexes sin-h2fecl3-
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 Cl 3 Fe 1
Calculation type: Single point Structure
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1505.97682558 Eh

Energy Value Units
HF -1505.9768256 Eh

Spin

S^2

S**2 before annihilation = 6.0124

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.3148 0.6257 0.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7976 -76.7282 -58.7780 -0.0022 0.0010 0.2729

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