GENERAL INFO

Title: /vacuum/complexes clfecl3-
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 4 Fe 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 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1965.00639367 Eh
Zero-point correction 0.003230 Eh
Thermal correction to Energy 0.011827 Eh
Thermal correction to Enthalpy 0.012771 Eh
Thermal correction to Gibbs Free Energy -0.035211 Eh
Sum of electronic and zero-point Energies -1965.003163 Eh
Sum of electronic and thermal Energies -1964.994566 Eh
Sum of electronic and thermal Enthalpies -1964.993622 Eh
Sum of electronic and thermal Free Energies -1965.041605 Eh

Spin

S^2

S**2 before annihilation = 6.0078

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 -0.0091 0.0012 0.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5774 -99.6821 -99.6838 0.0090 -0.0042 -0.0014

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