GENERAL INFO

Title: Cr_N-AlCo3-EoV-b3lyp-ls-pcm_fromPbb-b_3e-1bb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194724
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H2Al2CrCo3O70W18
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 11

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: -7500.61479572 Eh

Spin

S^2

S**2 before annihilation = 30.1154

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5447 3.4842 -0.5729 6.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-2344.4868 -1522.4465 -1545.2956 -20.0729 0.3480 2.4512

JOB |

Energies

Energy Value Units
SCF Done: -7500.61479571 Eh
Zero-point correction 0.276598 Eh
Thermal correction to Energy 0.386192 Eh
Thermal correction to Enthalpy 0.387136 Eh
Thermal correction to Gibbs Free Energy 0.141114 Eh
Sum of electronic and zero-point Energies -7500.338198 Eh
Sum of electronic and thermal Energies -7500.228604 Eh
Sum of electronic and thermal Enthalpies -7500.227660 Eh
Sum of electronic and thermal Free Energies -7500.473681 Eh

Spin

S^2

S**2 before annihilation = 30.1154

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5447 3.4842 -0.5729 6.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-2344.4868 -1522.4465 -1545.2956 -20.0729 0.3480 2.4512

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