GENERAL INFO

Title: SiW11Ni-NO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lang, Zhongling
Formula: NNiO40SiW11
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 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: -4268.50917489 Eh

Spin

S^2

S**2 before annihilation = 3.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3285 0.0299 4.2691 4.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-786.0179 -781.0137 -740.2567 -0.4956 -15.7596 -0.2289

JOB |

Energies

Energy Value Units
SCF Done: -4268.50917489 Eh
Zero-point correction 0.153443 Eh
Thermal correction to Energy 0.214372 Eh
Thermal correction to Enthalpy 0.215316 Eh
Thermal correction to Gibbs Free Energy 0.063247 Eh
Sum of electronic and zero-point Energies -4268.355732 Eh
Sum of electronic and thermal Energies -4268.294803 Eh
Sum of electronic and thermal Enthalpies -4268.293859 Eh
Sum of electronic and thermal Free Energies -4268.445928 Eh

Spin

S^2

S**2 before annihilation = 3.7570

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3285 0.0299 4.2691 4.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-786.0179 -781.0136 -740.2567 -0.4956 -15.7596 -0.2289

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