GENERAL INFO

Title: SiW11Ni-NH2OH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lang, Zhongling
Formula: H3NNiO40SiW11
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 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: -4270.37610380 Eh

Spin

S^2

S**2 before annihilation = 2.0040

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0459 -1.5611 7.7268 7.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-795.9455 -786.2318 -734.9466 0.3576 3.4896 -4.8928

JOB |

Energies

Energy Value Units
SCF Done: -4270.37610380 Eh
Zero-point correction 0.191926 Eh
Thermal correction to Energy 0.252652 Eh
Thermal correction to Enthalpy 0.253596 Eh
Thermal correction to Gibbs Free Energy 0.103845 Eh
Sum of electronic and zero-point Energies -4270.184178 Eh
Sum of electronic and thermal Energies -4270.123452 Eh
Sum of electronic and thermal Enthalpies -4270.122508 Eh
Sum of electronic and thermal Free Energies -4270.272259 Eh

Spin

S^2

S**2 before annihilation = 2.0040

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0456 -1.5609 7.7265 7.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
-795.9415 -786.2264 -734.9398 0.3577 3.4887 -4.8928

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