GENERAL INFO

Title: SiW11Fe-NH2OH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lang, Zhongling
Formula: H3FeNO40SiW11
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: -4224.53789801 Eh

Spin

S^2

S**2 before annihilation = 6.0078

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5889 -0.1369 7.0046 7.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-798.5265 -786.8637 -730.7801 3.1405 -12.5280 -1.3759

JOB |

Energies

Energy Value Units
SCF Done: -4224.53789801 Eh
Zero-point correction 0.190679 Eh
Thermal correction to Energy 0.251978 Eh
Thermal correction to Enthalpy 0.252922 Eh
Thermal correction to Gibbs Free Energy 0.100764 Eh
Sum of electronic and zero-point Energies -4224.347219 Eh
Sum of electronic and thermal Energies -4224.285920 Eh
Sum of electronic and thermal Enthalpies -4224.284976 Eh
Sum of electronic and thermal Free Energies -4224.437134 Eh

Spin

S^2

S**2 before annihilation = 6.0078

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5889 -0.1369 7.0046 7.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-798.5264 -786.8637 -730.7801 3.1405 -12.5280 -1.3759

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