GENERAL INFO

Title: MnIII_N-AlCo3-Eoh-b3lyp-hs-pcmbb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194681
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H3Al2Co3MnO70W18
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 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: -7518.86667907 Eh

Spin

S^2

S**2 before annihilation = 42.0835

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8021 5.0298 -1.1011 7.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-2339.8226 -1526.3859 -1543.8665 -23.2842 -1.5734 5.1920

JOB |

Energies

Energy Value Units
SCF Done: -7518.86667907 Eh
Zero-point correction 0.287513 Eh
Thermal correction to Energy 0.397337 Eh
Thermal correction to Enthalpy 0.398281 Eh
Thermal correction to Gibbs Free Energy 0.152396 Eh
Sum of electronic and zero-point Energies -7518.579166 Eh
Sum of electronic and thermal Energies -7518.469342 Eh
Sum of electronic and thermal Enthalpies -7518.468398 Eh
Sum of electronic and thermal Free Energies -7518.714283 Eh

Spin

S^2

S**2 before annihilation = 42.0835

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8021 5.0298 -1.1011 7.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-2339.8226 -1526.3859 -1543.8665 -23.2842 -1.5734 5.1920

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