GENERAL INFO

Title: SiW11Ni-2NO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lang, Zhongling
Formula: N2NiO41SiW11
Calculation type: Single point Structure
Method(s): UPBE1PBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -6 3

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: -4398.25937192 Eh
Zero-point correction 0.160460 Eh
Thermal correction to Energy 0.223698 Eh
Thermal correction to Enthalpy 0.224643 Eh
Thermal correction to Gibbs Free Energy 0.067379 Eh
Sum of electronic and zero-point Energies -4398.098912 Eh
Sum of electronic and thermal Energies -4398.035674 Eh
Sum of electronic and thermal Enthalpies -4398.034729 Eh
Sum of electronic and thermal Free Energies -4398.191992 Eh

Spin

S^2

S**2 before annihilation = 2.9214

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6048 2.0872 -0.0383 8.8544

Quadrupole moment

XX YY ZZ XY XZ YZ
-747.5168 -795.5094 -792.8709 -20.2128 0.4296 0.0095

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