GENERAL INFO

Title: Ru_N-AlCo3-Eoh-b3lyp-ls-pcmbb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194653
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H3Al2Co3O70RuW18
Calculation type: Single point Structure
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -14 11

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: -7508.90080082 Eh
Zero-point correction 0.286010 Eh
Thermal correction to Energy 0.396597 Eh
Thermal correction to Enthalpy 0.397542 Eh
Thermal correction to Gibbs Free Energy 0.149584 Eh
Sum of electronic and zero-point Energies -7508.614791 Eh
Sum of electronic and thermal Energies -7508.504203 Eh
Sum of electronic and thermal Enthalpies -7508.503259 Eh
Sum of electronic and thermal Free Energies -7508.751217 Eh

Spin

S^2

S**2 before annihilation = 30.0210

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0643 6.3236 0.0376 6.6522

Quadrupole moment

XX YY ZZ XY XZ YZ
-2468.9963 -1594.5371 -1589.8316 24.8893 -0.0381 -0.1250

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