GENERAL INFO

Title: MnII_N-AlCo3-Eooh-b3lyp-hs-pcmbb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194680
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H3Al2Co3MnO71W18
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 14

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: -7594.14353405 Eh

Spin

S^2

S**2 before annihilation = 48.8218

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5549 -8.7598 -0.4233 12.2515

Quadrupole moment

XX YY ZZ XY XZ YZ
-2462.8298 -1603.9483 -1589.5958 -19.5101 0.6647 -1.1531

JOB |

Energies

Energy Value Units
SCF Done: -7594.14353404 Eh
Zero-point correction 0.289839 Eh
Thermal correction to Energy 0.401488 Eh
Thermal correction to Enthalpy 0.402432 Eh
Thermal correction to Gibbs Free Energy 0.151941 Eh
Sum of electronic and zero-point Energies -7593.853695 Eh
Sum of electronic and thermal Energies -7593.742046 Eh
Sum of electronic and thermal Enthalpies -7593.741102 Eh
Sum of electronic and thermal Free Energies -7593.991593 Eh

Spin

S^2

S**2 before annihilation = 48.8218

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5549 -8.7598 -0.4233 12.2515

Quadrupole moment

XX YY ZZ XY XZ YZ
-2462.8298 -1603.9483 -1589.5958 -19.5101 0.6647 -1.1531

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