GENERAL INFO

Title: SiW11Fe-NH2-H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lang, Zhongling
Formula: H4FeNO40SiW11
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 6

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: -4225.16063214 Eh

Spin

S^2

S**2 before annihilation = 8.7606

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9840 -0.8417 -0.6719 3.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-811.1782 -776.5074 -759.0486 7.0373 9.2075 -1.1254

JOB |

Energies

Energy Value Units
SCF Done: -4225.16063215 Eh
Zero-point correction 0.197687 Eh
Thermal correction to Energy 0.260077 Eh
Thermal correction to Enthalpy 0.261021 Eh
Thermal correction to Gibbs Free Energy 0.107624 Eh
Sum of electronic and zero-point Energies -4224.962946 Eh
Sum of electronic and thermal Energies -4224.900555 Eh
Sum of electronic and thermal Enthalpies -4224.899611 Eh
Sum of electronic and thermal Free Energies -4225.053008 Eh

Spin

S^2

S**2 before annihilation = 8.7606

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9840 -0.8417 -0.6720 3.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-811.1783 -776.5074 -759.0486 7.0373 9.2075 -1.1254

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