GENERAL INFO

Title: Fe_N-AlCo3-EoohIV-b3lyp-ls-pcmbb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194704
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H3Al2Co3FeO71W18
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: -13 12

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: -7613.45008350 Eh
Zero-point correction 0.290758 Eh
Thermal correction to Energy 0.401839 Eh
Thermal correction to Enthalpy 0.402783 Eh
Thermal correction to Gibbs Free Energy 0.154140 Eh
Sum of electronic and zero-point Energies -7613.159325 Eh
Sum of electronic and thermal Energies -7613.048245 Eh
Sum of electronic and thermal Enthalpies -7613.047300 Eh
Sum of electronic and thermal Free Energies -7613.295944 Eh

Spin

S^2

S**2 before annihilation = 35.8950

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1999 -7.2619 -1.1294 9.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-2328.5686 -1555.8722 -1542.3014 -22.0160 0.6287 -1.1158

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