GENERAL INFO

Title: SiW11Fe-NHOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lang, Zhongling
Formula: H2FeNO40SiW11
Calculation type: Single point Structure
Method(s): UPBE1PBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -6 4

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: -4223.89853720 Eh
Zero-point correction 0.176216 Eh
Thermal correction to Energy 0.237377 Eh
Thermal correction to Enthalpy 0.238321 Eh
Thermal correction to Gibbs Free Energy 0.086931 Eh
Sum of electronic and zero-point Energies -4223.722321 Eh
Sum of electronic and thermal Energies -4223.661160 Eh
Sum of electronic and thermal Enthalpies -4223.660216 Eh
Sum of electronic and thermal Free Energies -4223.811606 Eh

Spin

S^2

S**2 before annihilation = 4.7269

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2193 1.7984 5.8186 6.4819

Quadrupole moment

XX YY ZZ XY XZ YZ
-788.8899 -785.7360 -736.9676 7.5249 13.9290 8.5130

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