GENERAL INFO

Title: Ru_N-AlCo3-Eoh-b3lyp-ls-pcmbb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194660
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H3Al2Co3O70RuW18
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 12

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: -7508.78005620 Eh

Spin

S^2

S**2 before annihilation = 35.7761

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9310 4.0586 0.0266 4.4946

Quadrupole moment

XX YY ZZ XY XZ YZ
-2353.7373 -1539.9057 -1549.6507 24.5156 -0.0125 -0.1142

JOB |

Energies

Energy Value Units
SCF Done: -7508.78005621 Eh
Zero-point correction 0.287021 Eh
Thermal correction to Energy 0.397180 Eh
Thermal correction to Enthalpy 0.398124 Eh
Thermal correction to Gibbs Free Energy 0.151516 Eh
Sum of electronic and zero-point Energies -7508.493035 Eh
Sum of electronic and thermal Energies -7508.382876 Eh
Sum of electronic and thermal Enthalpies -7508.381932 Eh
Sum of electronic and thermal Free Energies -7508.628540 Eh

Spin

S^2

S**2 before annihilation = 35.7761

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9310 4.0586 0.0266 4.4946

Quadrupole moment

XX YY ZZ XY XZ YZ
-2353.7373 -1539.9057 -1549.6507 24.5156 -0.0126 -0.1142

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