GENERAL INFO

Title: SiW11Ni-NH2-H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lang, Zhongling
Formula: H4NNiO40SiW11
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

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: -4270.96918135 Eh

Spin

S^2

S**2 before annihilation = 3.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0215 0.7769 6.6086 6.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-800.1049 -785.6850 -731.1888 6.1886 -21.8240 0.8011

JOB |

Energies

Energy Value Units
SCF Done: -4270.96918135 Eh
Zero-point correction 0.197067 Eh
Thermal correction to Energy 0.259735 Eh
Thermal correction to Enthalpy 0.260680 Eh
Thermal correction to Gibbs Free Energy 0.107838 Eh
Sum of electronic and zero-point Energies -4270.772114 Eh
Sum of electronic and thermal Energies -4270.709446 Eh
Sum of electronic and thermal Enthalpies -4270.708502 Eh
Sum of electronic and thermal Free Energies -4270.861343 Eh

Spin

S^2

S**2 before annihilation = 3.7584

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0218 0.7764 6.6092 6.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-800.1132 -785.6902 -731.1926 6.1866 -21.8248 0.8021

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