GENERAL INFO

Title: SiW11Fe-NH3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lang, Zhongling
Formula: H5FeNO40SiW11
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: -4225.81596228 Eh

Spin

S^2

S**2 before annihilation = 6.0067

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0614 -1.5881 7.8472 8.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-806.6353 -784.8983 -728.9437 5.2136 -17.8520 -7.0567

JOB |

Energies

Energy Value Units
SCF Done: -4225.81596228 Eh
Zero-point correction 0.210427 Eh
Thermal correction to Energy 0.273982 Eh
Thermal correction to Enthalpy 0.274926 Eh
Thermal correction to Gibbs Free Energy 0.118830 Eh
Sum of electronic and zero-point Energies -4225.605535 Eh
Sum of electronic and thermal Energies -4225.541980 Eh
Sum of electronic and thermal Enthalpies -4225.541036 Eh
Sum of electronic and thermal Free Energies -4225.697132 Eh

Spin

S^2

S**2 before annihilation = 6.0067

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0614 -1.5881 7.8472 8.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-806.6353 -784.8983 -728.9437 5.2136 -17.8520 -7.0567

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