GENERAL INFO

Title: SiW11Ni-NH3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lang, Zhongling
Formula: H5NNiO40SiW11
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: -4271.65340999 Eh

Spin

S^2

S**2 before annihilation = 2.0038

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4373 -1.7286 7.2772 7.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-804.1985 -784.6811 -729.7412 3.4281 -16.5701 -8.1296

JOB |

Energies

Energy Value Units
SCF Done: -4271.65340999 Eh
Zero-point correction 0.211650 Eh
Thermal correction to Energy 0.274631 Eh
Thermal correction to Enthalpy 0.275575 Eh
Thermal correction to Gibbs Free Energy 0.121802 Eh
Sum of electronic and zero-point Energies -4271.441760 Eh
Sum of electronic and thermal Energies -4271.378779 Eh
Sum of electronic and thermal Enthalpies -4271.377835 Eh
Sum of electronic and thermal Free Energies -4271.531608 Eh

Spin

S^2

S**2 before annihilation = 2.0038

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4373 -1.7286 7.2772 7.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-804.1985 -784.6810 -729.7412 3.4281 -16.5700 -8.1295

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