GENERAL INFO

Title: MnII_N-AlCo3-Eoh-b3lyp-hs-pcmbb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194677
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: -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: -7519.01185724 Eh

Spin

S^2

S**2 before annihilation = 48.8133

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1419 6.6191 -1.6987 7.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-2473.0382 -1579.8906 -1586.5274 -24.4068 -2.7642 5.0360

JOB |

Energies

Energy Value Units
SCF Done: -7519.01185724 Eh
Zero-point correction 0.286107 Eh
Thermal correction to Energy 0.396673 Eh
Thermal correction to Enthalpy 0.397617 Eh
Thermal correction to Gibbs Free Energy 0.148919 Eh
Sum of electronic and zero-point Energies -7518.725750 Eh
Sum of electronic and thermal Energies -7518.615185 Eh
Sum of electronic and thermal Enthalpies -7518.614240 Eh
Sum of electronic and thermal Free Energies -7518.862939 Eh

Spin

S^2

S**2 before annihilation = 48.8133

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1419 6.6191 -1.6987 7.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-2473.0382 -1579.8906 -1586.5274 -24.4068 -2.7642 5.0360

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