GENERAL INFO

Title: MnIII_N-AlCo3-Eooh-b3lyp-hs-pcmbb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194684
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H3Al2Co3MnO71W18
Calculation type: Single point Structure
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -13 13

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: -7594.00262070 Eh
Zero-point correction 0.291237 Eh
Thermal correction to Energy 0.402205 Eh
Thermal correction to Enthalpy 0.403149 Eh
Thermal correction to Gibbs Free Energy 0.154556 Eh
Sum of electronic and zero-point Energies -7593.711384 Eh
Sum of electronic and thermal Energies -7593.600416 Eh
Sum of electronic and thermal Enthalpies -7593.599471 Eh
Sum of electronic and thermal Free Energies -7593.848065 Eh

Spin

S^2

S**2 before annihilation = 42.0830

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8746 -7.4499 0.0676 12.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-2332.1325 -1549.8786 -1546.8086 -18.9318 0.2344 -0.7118

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