GENERAL INFO

Title: /vacuum/complexes ofecl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15953
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: -2 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1579.94007520 Eh
Zero-point correction 0.004867 Eh
Thermal correction to Energy 0.012744 Eh
Thermal correction to Enthalpy 0.013688 Eh
Thermal correction to Gibbs Free Energy -0.031834 Eh
Sum of electronic and zero-point Energies -1579.935208 Eh
Sum of electronic and thermal Energies -1579.927331 Eh
Sum of electronic and thermal Enthalpies -1579.926387 Eh
Sum of electronic and thermal Free Energies -1579.971909 Eh

Spin

S^2

S**2 before annihilation = 8.7714

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -0.0017 -1.1120 1.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1529 -92.1109 -86.8265 0.0004 0.0039 0.0017

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