GENERAL INFO

Title: /Keggin/Mo/X=Al/OPT_IR OPT_IR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Segado, Mireia
Formula: AlMo12O40
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: -4076.30272745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6136 0.3644 -0.2129 0.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-724.4510 -723.9094 -723.8302 0.2359 -0.0115 0.0395

JOB |

Energies

Energy Value Units
SCF Done: -4076.30272745 Eh
Zero-point correction 0.139638 Eh
Thermal correction to Energy 0.200883 Eh
Thermal correction to Enthalpy 0.201827 Eh
Thermal correction to Gibbs Free Energy 0.054689 Eh
Sum of electronic and zero-point Energies -4076.163089 Eh
Sum of electronic and thermal Energies -4076.101844 Eh
Sum of electronic and thermal Enthalpies -4076.100900 Eh
Sum of electronic and thermal Free Energies -4076.248038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6135 0.3644 -0.2129 0.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-724.4512 -723.9094 -723.8302 0.2359 -0.0115 0.0395

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