GENERAL INFO

Title: SiW11Ni-NHOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lang, Zhongling
Formula: H2NNiO40SiW11
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: -4269.73475960 Eh

Spin

S^2

S**2 before annihilation = 3.7585

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3055 -2.4514 6.6368 7.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-793.1757 -781.5485 -734.7431 3.3388 -0.5294 -10.0636

JOB |

Energies

Energy Value Units
SCF Done: -4269.73475960 Eh
Zero-point correction 0.177655 Eh
Thermal correction to Energy 0.238128 Eh
Thermal correction to Enthalpy 0.239072 Eh
Thermal correction to Gibbs Free Energy 0.090056 Eh
Sum of electronic and zero-point Energies -4269.557105 Eh
Sum of electronic and thermal Energies -4269.496631 Eh
Sum of electronic and thermal Enthalpies -4269.495687 Eh
Sum of electronic and thermal Free Energies -4269.644703 Eh

Spin

S^2

S**2 before annihilation = 3.7585

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3058 -2.4514 6.6365 7.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-793.1688 -781.5421 -734.7374 3.3399 -0.5288 -10.0634

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