GENERAL INFO

Title: Fe_N-AlCo3-Eooh-b3lyp-hs-pcmbb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194714
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H3Al2Co3FeO71W18
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: -14 15

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: -7613.63167419 Eh

Spin

S^2

S**2 before annihilation = 56.0290

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0951 -8.6080 -0.0005 10.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-2458.3358 -1607.2575 -1588.3687 20.1175 -0.0151 0.0082

JOB |

Energies

Energy Value Units
SCF Done: -7613.63167420 Eh
Zero-point correction 0.289204 Eh
Thermal correction to Energy 0.401096 Eh
Thermal correction to Enthalpy 0.402040 Eh
Thermal correction to Gibbs Free Energy 0.151110 Eh
Sum of electronic and zero-point Energies -7613.342470 Eh
Sum of electronic and thermal Energies -7613.230578 Eh
Sum of electronic and thermal Enthalpies -7613.229634 Eh
Sum of electronic and thermal Free Energies -7613.480565 Eh

Spin

S^2

S**2 before annihilation = 56.0290

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0951 -8.6080 -0.0005 10.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-2458.3358 -1607.2575 -1588.3687 20.1175 -0.0151 0.0082

Report data Creative Commons License
This HTML file Creative Commons License