GENERAL INFO

Title: fecl2-H2eta1_vacuum
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: Cl2Fe
Calculation type: Geometry optimization Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 1 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1045.23427025 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 8.7688

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 4.6870 0.0156 4.6870

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1848 -26.2163 -36.6950 0.0082 -0.0002 -0.0681

JOB |

Energies

Energy Value Units
SCF Done: -1045.23427025 Eh
Zero-point correction 0.013159 Eh
Thermal correction to Energy 0.019128 Eh
Thermal correction to Enthalpy 0.020072 Eh
Thermal correction to Gibbs Free Energy -0.020118 Eh
Sum of electronic and zero-point Energies -1045.221111 Eh
Sum of electronic and thermal Energies -1045.215143 Eh
Sum of electronic and thermal Enthalpies -1045.214199 Eh
Sum of electronic and thermal Free Energies -1045.254389 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 8.7688

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 4.6870 0.0156 4.6870

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1849 -26.2163 -36.6950 0.0082 -0.0002 -0.0681

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