GENERAL INFO

Title: Eooh_Ru_N-Al-b3lyp-ls-pcmbb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194666
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H3Al2Co3O71RuW18
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: -7583.92150041 Eh

Spin

S^2

S**2 before annihilation = 35.7763

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0761 -4.8116 0.0104 9.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-2355.1037 -1557.3602 -1553.9181 16.3045 -0.0004 0.0331

JOB |

Energies

Energy Value Units
SCF Done: -7583.92150041 Eh
Zero-point correction 0.290966 Eh
Thermal correction to Energy 0.402028 Eh
Thermal correction to Enthalpy 0.402972 Eh
Thermal correction to Gibbs Free Energy 0.154515 Eh
Sum of electronic and zero-point Energies -7583.630534 Eh
Sum of electronic and thermal Energies -7583.519472 Eh
Sum of electronic and thermal Enthalpies -7583.518528 Eh
Sum of electronic and thermal Free Energies -7583.766986 Eh

Spin

S^2

S**2 before annihilation = 35.7763

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0761 -4.8116 0.0104 9.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-2355.1037 -1557.3602 -1553.9181 16.3045 -0.0004 0.0331

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