GENERAL INFO

Title: Cr_N-AlCo3-EohIV-b3lyp-ls-pcmbb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194725
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H3Al2CrCo3O70W18
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: -7501.27039493 Eh

Spin

S^2

S**2 before annihilation = 35.8458

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9472 7.5007 0.4090 7.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-2319.7216 -1543.8358 -1534.4032 27.7836 -2.3702 -4.9016

JOB |

Energies

Energy Value Units
SCF Done: -7501.27039492 Eh
Zero-point correction 0.288281 Eh
Thermal correction to Energy 0.397523 Eh
Thermal correction to Enthalpy 0.398467 Eh
Thermal correction to Gibbs Free Energy 0.154338 Eh
Sum of electronic and zero-point Energies -7500.982114 Eh
Sum of electronic and thermal Energies -7500.872872 Eh
Sum of electronic and thermal Enthalpies -7500.871928 Eh
Sum of electronic and thermal Free Energies -7501.116057 Eh

Spin

S^2

S**2 before annihilation = 35.8458

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9472 7.5007 0.4090 7.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-2319.7216 -1543.8358 -1534.4032 27.7836 -2.3702 -4.9016

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