GENERAL INFO

Title: AlCo4-Eooh-b3lyp-ls-pcmbb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194700
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H3Al2Co4O71W18
Calculation type: Single point Structure
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -14 10

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: -7635.22507119 Eh
Zero-point correction 0.291020 Eh
Thermal correction to Energy 0.402011 Eh
Thermal correction to Enthalpy 0.402955 Eh
Thermal correction to Gibbs Free Energy 0.154527 Eh
Sum of electronic and zero-point Energies -7634.934051 Eh
Sum of electronic and thermal Energies -7634.823060 Eh
Sum of electronic and thermal Enthalpies -7634.822116 Eh
Sum of electronic and thermal Free Energies -7635.070544 Eh

Spin

S^2

S**2 before annihilation = 24.9383

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5310 -10.3070 0.0172 12.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-2435.4468 -1607.4095 -1584.7418 -21.2215 0.0257 -0.0163

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