GENERAL INFO

Title: /noDisp/complexes sin-cofecl2sextup
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Cl 2 Fe 1 O 1
Calculation type: Single point Structure
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1157.40757446 Eh

Energy Value Units
HF -1157.4075745 Eh

Spin

S^2

S**2 before annihilation = 8.7699

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9649 -0.0009 -0.0006 2.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2098 -43.2250 -44.7160 -0.0016 -0.0001 0.0000

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