GENERAL INFO

Title: MnIII_N-SiCo3-Eooh-b3lyp-hs-pcmbb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194756
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H3Co3MnO71Si2W18
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: -11 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: -7687.87078750 Eh

Spin

S^2

S**2 before annihilation = 42.0935

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5153 -5.9567 0.1064 10.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-2101.1926 -1451.2563 -1459.8188 19.0610 -0.2541 1.9367

JOB |

Energies

Energy Value Units
SCF Done: -7687.87078750 Eh
Zero-point correction 0.296231 Eh
Thermal correction to Energy 0.406192 Eh
Thermal correction to Enthalpy 0.407137 Eh
Thermal correction to Gibbs Free Energy 0.161231 Eh
Sum of electronic and zero-point Energies -7687.574557 Eh
Sum of electronic and thermal Energies -7687.464595 Eh
Sum of electronic and thermal Enthalpies -7687.463651 Eh
Sum of electronic and thermal Free Energies -7687.709557 Eh

Spin

S^2

S**2 before annihilation = 42.0935

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5153 -5.9567 0.1064 10.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-2101.1926 -1451.2563 -1459.8188 19.0610 -0.2541 1.9367

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