GENERAL INFO

Title: Cr_N-AlCo3-EvacIII-b3lyp-hs-pcmbb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194726
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H2Al2CrCo3O69W18
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 13

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: -7425.48019767 Eh

Spin

S^2

S**2 before annihilation = 42.0373

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9659 1.6236 0.0139 7.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-2360.8454 -1506.1065 -1548.3322 -17.3002 -0.0441 0.0466

JOB |

Energies

Energy Value Units
SCF Done: -7425.48019767 Eh
Zero-point correction 0.273971 Eh
Thermal correction to Energy 0.382090 Eh
Thermal correction to Enthalpy 0.383034 Eh
Thermal correction to Gibbs Free Energy 0.139772 Eh
Sum of electronic and zero-point Energies -7425.206227 Eh
Sum of electronic and thermal Energies -7425.098108 Eh
Sum of electronic and thermal Enthalpies -7425.097163 Eh
Sum of electronic and thermal Free Energies -7425.340426 Eh

Spin

S^2

S**2 before annihilation = 42.0373

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9659 1.6236 0.0139 7.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-2360.8454 -1506.1065 -1548.3323 -17.3002 -0.0441 0.0466

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