GENERAL INFO

Title: Cr_N-AlCo3-EoohIV-b3lyp-hs-pcm_restartbb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194723
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H3Al2CrCo3O71W18
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: -7576.40465713 Eh

Spin

S^2

S**2 before annihilation = 35.8517

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7917 -10.1341 -0.6968 11.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-2312.0562 -1569.3293 -1537.4902 -23.6125 -0.5370 -1.1196

JOB |

Energies

Energy Value Units
SCF Done: -7576.40465713 Eh
Zero-point correction 0.292042 Eh
Thermal correction to Energy 0.402470 Eh
Thermal correction to Enthalpy 0.403414 Eh
Thermal correction to Gibbs Free Energy 0.156590 Eh
Sum of electronic and zero-point Energies -7576.112615 Eh
Sum of electronic and thermal Energies -7576.002187 Eh
Sum of electronic and thermal Enthalpies -7576.001243 Eh
Sum of electronic and thermal Free Energies -7576.248067 Eh

Spin

S^2

S**2 before annihilation = 35.8517

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7917 -10.1341 -0.6968 11.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-2312.0562 -1569.3293 -1537.4902 -23.6125 -0.5370 -1.1196

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