GENERAL INFO

Title: SiW11Fe-NH4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lang, Zhongling
Formula: H6FeNO40SiW11
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: -5 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: -4226.28314450 Eh

Spin

S^2

S**2 before annihilation = 6.0126

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8757 1.6246 16.4679 23.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-703.8503 -781.5908 -691.2137 -4.6482 56.0495 11.1524

JOB |

Energies

Energy Value Units
SCF Done: -4226.28314465 Eh
Zero-point correction 0.222364 Eh
Thermal correction to Energy 0.284756 Eh
Thermal correction to Enthalpy 0.285700 Eh
Thermal correction to Gibbs Free Energy 0.132940 Eh
Sum of electronic and zero-point Energies -4226.060781 Eh
Sum of electronic and thermal Energies -4225.998389 Eh
Sum of electronic and thermal Enthalpies -4225.997444 Eh
Sum of electronic and thermal Free Energies -4226.150205 Eh

Spin

S^2

S**2 before annihilation = 6.0126

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8757 1.6242 16.4684 23.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-703.8429 -781.5816 -691.2052 -4.6478 56.0494 11.1526

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