GENERAL INFO

Title: Eo-Ru2_N-AlCo3-ls-pcmbb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194655
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H2Al2Co3O70RuW18
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -14 12

Full point group
Full point group CS NOp 2

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: -7508.26945532 Eh

Spin

S^2

S**2 before annihilation = 35.7789

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3316 -3.6588 0.0000 8.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-1595.4922 -2460.3609 -1586.9857 -19.8859 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -7508.26945532 Eh
Zero-point correction 0.275813 Eh
Thermal correction to Energy 0.385394 Eh
Thermal correction to Enthalpy 0.386339 Eh
Thermal correction to Gibbs Free Energy 0.140776 Eh
Sum of electronic and zero-point Energies -7507.993643 Eh
Sum of electronic and thermal Energies -7507.884061 Eh
Sum of electronic and thermal Enthalpies -7507.883117 Eh
Sum of electronic and thermal Free Energies -7508.128679 Eh

Spin

S^2

S**2 before annihilation = 35.7789

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3317 -3.6588 0.0000 8.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-1595.4922 -2460.3608 -1586.9856 -19.8859 -0.0000 -0.0000

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