GENERAL INFO

Title: Mn_N-PCo3-Eo-b3lyp-ls-pcmbb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194669
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H2Co3MnO70P2W18
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: -10 13

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: -7715.54898232 Eh
Zero-point correction 0.284108 Eh
Thermal correction to Energy 0.392635 Eh
Thermal correction to Enthalpy 0.393579 Eh
Thermal correction to Gibbs Free Energy 0.149886 Eh
Sum of electronic and zero-point Energies -7715.264874 Eh
Sum of electronic and thermal Energies -7715.156347 Eh
Sum of electronic and thermal Enthalpies -7715.155403 Eh
Sum of electronic and thermal Free Energies -7715.399097 Eh

Spin

S^2

S**2 before annihilation = 42.0605

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0023 -1.9484 0.0000 9.2107

Quadrupole moment

XX YY ZZ XY XZ YZ
-1401.2343 -1979.7617 -1405.3934 -25.9386 -0.0000 0.0000

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