GENERAL INFO

Title: Fe_nn-PCo4-Evac-b3lyp-hsall-pcmbb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194771
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H2Co3FeO69P2W18
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: -7659.89524664 Eh
Zero-point correction 0.279940 Eh
Thermal correction to Energy 0.387970 Eh
Thermal correction to Enthalpy 0.388915 Eh
Thermal correction to Gibbs Free Energy 0.145118 Eh
Sum of electronic and zero-point Energies -7659.615307 Eh
Sum of electronic and thermal Energies -7659.507276 Eh
Sum of electronic and thermal Enthalpies -7659.506332 Eh
Sum of electronic and thermal Free Energies -7659.750128 Eh

Spin

S^2

S**2 before annihilation = 48.7765

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7395 2.2409 -0.0137 3.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-2023.7098 -1371.9796 -1415.9551 23.2617 -0.9468 -0.9789

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