GENERAL INFO

Title: /vacuum/complexes ofecl3-
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 Fe 1 O 1
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -3 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1579.74771758 Eh
Zero-point correction 0.004836 Eh
Thermal correction to Energy 0.012743 Eh
Thermal correction to Enthalpy 0.013687 Eh
Thermal correction to Gibbs Free Energy -0.031753 Eh
Sum of electronic and zero-point Energies -1579.742881 Eh
Sum of electronic and thermal Energies -1579.734975 Eh
Sum of electronic and thermal Enthalpies -1579.734031 Eh
Sum of electronic and thermal Free Energies -1579.779470 Eh

Spin

S^2

S**2 before annihilation = 7.0210

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0092 0.0097 -5.1538 5.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7907 -156.7626 -158.4370 -0.0025 -0.0118 0.0082

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