GENERAL INFO

Title: Mn_N-PCo3-EoV-b3lyp-pcmbb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194674
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H2Co3MnO70P2W18
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: -9 12

Full point group
Full point group CS NOp 2

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: -7715.36689151 Eh

Spin

S^2

S**2 before annihilation = 36.6404

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9865 -2.0583 0.0000 4.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-1339.6675 -1888.2205 -1371.0517 -22.5963 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -7715.36689151 Eh
Zero-point correction 0.283518 Eh
Thermal correction to Energy 0.392189 Eh
Thermal correction to Enthalpy 0.393133 Eh
Thermal correction to Gibbs Free Energy 0.149426 Eh
Sum of electronic and zero-point Energies -7715.083373 Eh
Sum of electronic and thermal Energies -7714.974703 Eh
Sum of electronic and thermal Enthalpies -7714.973758 Eh
Sum of electronic and thermal Free Energies -7715.217466 Eh

Spin

S^2

S**2 before annihilation = 36.6404

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9865 -2.0583 0.0000 4.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-1339.6674 -1888.2205 -1371.0517 -22.5963 0.0000 0.0000

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