GENERAL INFO

Title: /Keggin/W/X=Al/OPT_IR OPT_IR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Segado, Mireia
Formula: AlO40W12
Calculation type: Geometry optimization Minimum
Method(s): RBP86
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -5 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: -4063.67273398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0009 0.0385 0.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-748.3245 -748.4356 -748.3064 0.0002 0.0001 0.0500

JOB |

Energies

Energy Value Units
SCF Done: -4063.67273399 Eh
Zero-point correction 0.138872 Eh
Thermal correction to Energy 0.200537 Eh
Thermal correction to Enthalpy 0.201481 Eh
Thermal correction to Gibbs Free Energy 0.050881 Eh
Sum of electronic and zero-point Energies -4063.533862 Eh
Sum of electronic and thermal Energies -4063.472197 Eh
Sum of electronic and thermal Enthalpies -4063.471253 Eh
Sum of electronic and thermal Free Energies -4063.621853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0010 0.0385 0.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-748.3244 -748.4354 -748.3063 0.0002 0.0001 0.0500

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