GENERAL INFO

Title: SiW11Fe-S5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lang, Zhongling
Formula: FeO39SiW11
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -6 5

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -4092.92154557 Eh

Spin

S^2

S**2 before annihilation = 6.0073

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7117 0.1698 -3.3103 3.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-784.8250 -772.7227 -724.8708 -0.9505 -1.4873 -0.3113

JOB |

Energies

Energy Value Units
SCF Done: -4092.92154557 Eh
Zero-point correction 0.146850 Eh
Thermal correction to Energy 0.204399 Eh
Thermal correction to Enthalpy 0.205343 Eh
Thermal correction to Gibbs Free Energy 0.061863 Eh
Sum of electronic and zero-point Energies -4092.774695 Eh
Sum of electronic and thermal Energies -4092.717147 Eh
Sum of electronic and thermal Enthalpies -4092.716203 Eh
Sum of electronic and thermal Free Energies -4092.859682 Eh

Spin

S^2

S**2 before annihilation = 6.0073

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7117 0.1698 -3.3103 3.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-784.8250 -772.7228 -724.8708 -0.9505 -1.4873 -0.3113

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