GENERAL INFO

Title: Mn_N-PCo3-Eooh-b3lyp-hs-pcmb-freq-forward_2e-1bb-freq-retry
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194671
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H3Co3MnO71P2W18
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 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: -7791.34525498 Eh
Zero-point correction 0.297517 Eh
Thermal correction to Energy 0.408347 Eh
Thermal correction to Enthalpy 0.409291 Eh
Thermal correction to Gibbs Free Energy 0.160005 Eh
Sum of electronic and zero-point Energies -7791.047738 Eh
Sum of electronic and thermal Energies -7790.936908 Eh
Sum of electronic and thermal Enthalpies -7790.935964 Eh
Sum of electronic and thermal Free Energies -7791.185250 Eh

Spin

S^2

S**2 before annihilation = 48.9331

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8656 -5.4790 -1.6908 8.9451

Quadrupole moment

XX YY ZZ XY XZ YZ
-2018.8976 -1402.4372 -1419.3643 -19.4774 -3.0392 -3.8924

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