GENERAL INFO

Title: Eo-Ru3_N-AlCo3-ls-pcmbb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194661
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: -13 13

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: -7508.13669631 Eh

Spin

S^2

S**2 before annihilation = 42.0345

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3483 -2.5490 0.0000 5.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-1539.9027 -2350.7435 -1546.9346 -19.3929 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -7508.13669631 Eh
Zero-point correction 0.276135 Eh
Thermal correction to Energy 0.385727 Eh
Thermal correction to Enthalpy 0.386671 Eh
Thermal correction to Gibbs Free Energy 0.140996 Eh
Sum of electronic and zero-point Energies -7507.860562 Eh
Sum of electronic and thermal Energies -7507.750970 Eh
Sum of electronic and thermal Enthalpies -7507.750025 Eh
Sum of electronic and thermal Free Energies -7507.995700 Eh

Spin

S^2

S**2 before annihilation = 42.0345

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3483 -2.5490 0.0000 5.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-1539.9026 -2350.7435 -1546.9346 -19.3929 0.0000 0.0000

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