GENERAL INFO

Title: MnII_N-AlCo3-Evac-b3lyp-hs-pcmbb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194679
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H2Al2Co3MnO69W18
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 15

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: -7443.19294636 Eh

Spin

S^2

S**2 before annihilation = 56.0224

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6049 1.7699 -0.2105 4.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-2498.2520 -1557.0541 -1588.9208 -18.5814 1.7484 -3.3454

JOB |

Energies

Energy Value Units
SCF Done: -7443.19294635 Eh
Zero-point correction 0.271079 Eh
Thermal correction to Energy 0.380600 Eh
Thermal correction to Enthalpy 0.381544 Eh
Thermal correction to Gibbs Free Energy 0.133802 Eh
Sum of electronic and zero-point Energies -7442.921867 Eh
Sum of electronic and thermal Energies -7442.812347 Eh
Sum of electronic and thermal Enthalpies -7442.811402 Eh
Sum of electronic and thermal Free Energies -7443.059144 Eh

Spin

S^2

S**2 before annihilation = 56.0224

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6049 1.7699 -0.2105 4.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-2498.2520 -1557.0541 -1588.9208 -18.5814 1.7484 -3.3454

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