GENERAL INFO

Title: SiW11Ni-NH4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lang, Zhongling
Formula: H6NNiO40SiW11
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 3

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: -4272.12318732 Eh

Spin

S^2

S**2 before annihilation = 2.0036

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.3663 1.4507 14.5384 21.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-700.7920 -777.1549 -698.0889 -4.6787 54.7052 10.2063

JOB |

Energies

Energy Value Units
SCF Done: -4272.12318732 Eh
Zero-point correction 0.224014 Eh
Thermal correction to Energy 0.287305 Eh
Thermal correction to Enthalpy 0.288249 Eh
Thermal correction to Gibbs Free Energy 0.134226 Eh
Sum of electronic and zero-point Energies -4271.899173 Eh
Sum of electronic and thermal Energies -4271.835882 Eh
Sum of electronic and thermal Enthalpies -4271.834938 Eh
Sum of electronic and thermal Free Energies -4271.988962 Eh

Spin

S^2

S**2 before annihilation = 2.0036

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.3664 1.4505 14.5384 21.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-700.7887 -777.1529 -698.0858 -4.6793 54.7055 10.2061

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