GENERAL INFO

Title: Fe_N-AlCo3-EohIV-b3lyp-ls-pcm_fromSibb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194713
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 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: -7538.35481433 Eh

Spin

S^2

S**2 before annihilation = 35.7714

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6319 5.9849 0.4270 6.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-2321.3916 -1534.4848 -1538.7396 26.0543 -2.4342 -4.9361

JOB |

Energies

Energy Value Units
SCF Done: -7538.35481434 Eh
Zero-point correction 0.288815 Eh
Thermal correction to Energy 0.397784 Eh
Thermal correction to Enthalpy 0.398729 Eh
Thermal correction to Gibbs Free Energy 0.155399 Eh
Sum of electronic and zero-point Energies -7538.065999 Eh
Sum of electronic and thermal Energies -7537.957030 Eh
Sum of electronic and thermal Enthalpies -7537.956086 Eh
Sum of electronic and thermal Free Energies -7538.199416 Eh

Spin

S^2

S**2 before annihilation = 35.7714

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6319 5.9849 0.4270 6.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-2321.3916 -1534.4848 -1538.7396 26.0543 -2.4342 -4.9361

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