GENERAL INFO

Title: SiW11Fe-2NO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lang, Zhongling
Formula: FeN2O41SiW11
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: -4352.42074964 Eh

Spin

S^2

S**2 before annihilation = 6.1664

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2425 -2.0632 1.2154 6.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-821.4249 -788.0987 -779.3933 6.7383 -3.9674 6.4743

JOB |

Energies

Energy Value Units
SCF Done: -4352.42074965 Eh
Zero-point correction 0.159210 Eh
Thermal correction to Energy 0.221462 Eh
Thermal correction to Enthalpy 0.222406 Eh
Thermal correction to Gibbs Free Energy 0.067982 Eh
Sum of electronic and zero-point Energies -4352.261540 Eh
Sum of electronic and thermal Energies -4352.199288 Eh
Sum of electronic and thermal Enthalpies -4352.198344 Eh
Sum of electronic and thermal Free Energies -4352.352768 Eh

Spin

S^2

S**2 before annihilation = 6.1664

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2424 -2.0634 1.2154 6.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-821.4281 -788.1012 -779.3923 6.7389 -3.9686 6.4744

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