GENERAL INFO

Title: Fe_N-AlCo3-EohIV-b3lyp-hs-pcmbb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194712
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H3Al2Co3FeO70W18
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: -13 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: -7538.34159228 Eh

Spin

S^2

S**2 before annihilation = 48.8322

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2155 6.4232 -0.5809 6.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-2327.1152 -1541.9480 -1537.3166 27.7605 -0.2420 0.3543

JOB |

Energies

Energy Value Units
SCF Done: -7538.34159228 Eh
Zero-point correction 0.286361 Eh
Thermal correction to Energy 0.396584 Eh
Thermal correction to Enthalpy 0.397528 Eh
Thermal correction to Gibbs Free Energy 0.150258 Eh
Sum of electronic and zero-point Energies -7538.055232 Eh
Sum of electronic and thermal Energies -7537.945008 Eh
Sum of electronic and thermal Enthalpies -7537.944064 Eh
Sum of electronic and thermal Free Energies -7538.191334 Eh

Spin

S^2

S**2 before annihilation = 48.8322

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2155 6.4232 -0.5809 6.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-2327.1152 -1541.9480 -1537.3166 27.7605 -0.2420 0.3543

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