GENERAL INFO

Title: /Octametalates/Mo/OPT_IR OPT_IR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Segado, Mireia
Formula: Mo8O26
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: -4 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: -2505.66074156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-66.0569 -135.1255 -105.3385 183.6263

Quadrupole moment

XX YY ZZ XY XZ YZ
-680.2056 -1434.2892 -1026.7473 -508.7082 -354.2979 -754.8780

JOB |

Energies

Energy Value Units
SCF Done: -2505.66074156 Eh
Zero-point correction 0.087283 Eh
Thermal correction to Energy 0.128479 Eh
Thermal correction to Enthalpy 0.129424 Eh
Thermal correction to Gibbs Free Energy 0.015622 Eh
Sum of electronic and zero-point Energies -2505.573459 Eh
Sum of electronic and thermal Energies -2505.532262 Eh
Sum of electronic and thermal Enthalpies -2505.531318 Eh
Sum of electronic and thermal Free Energies -2505.645119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-66.0570 -135.1255 -105.3385 183.6263

Quadrupole moment

XX YY ZZ XY XZ YZ
-680.2056 -1434.2890 -1026.7471 -508.7081 -354.2981 -754.8779

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