GENERAL INFO

Title: SiW11Ni-HNO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lang, Zhongling
Formula: HNNiO40SiW11
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: -4269.11017373 Eh

Spin

S^2

S**2 before annihilation = 2.0774

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5310 -1.3975 7.5898 8.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-793.8863 -782.9233 -735.7263 -1.6599 7.5137 -8.5615

JOB |

Energies

Energy Value Units
SCF Done: -4269.11017373 Eh
Zero-point correction 0.165122 Eh
Thermal correction to Energy 0.225869 Eh
Thermal correction to Enthalpy 0.226813 Eh
Thermal correction to Gibbs Free Energy 0.076380 Eh
Sum of electronic and zero-point Energies -4268.945052 Eh
Sum of electronic and thermal Energies -4268.884305 Eh
Sum of electronic and thermal Enthalpies -4268.883360 Eh
Sum of electronic and thermal Free Energies -4269.033794 Eh

Spin

S^2

S**2 before annihilation = 2.0773

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5312 -1.3974 7.5894 8.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-793.8822 -782.9205 -735.7267 -1.6597 7.5145 -8.5606

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