GENERAL INFO

Title: /Keggin/Mo/X=P/OPT_IR OPT_IR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Segado, Mireia
Formula: Mo12O40P
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: -3 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: -4174.88825215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0681 0.0244 -0.0233 0.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-641.7470 -641.8181 -641.6662 -0.0309 0.0259 0.1339

JOB |

Energies

Energy Value Units
SCF Done: -4174.88825215 Eh
Zero-point correction 0.143681 Eh
Thermal correction to Energy 0.203952 Eh
Thermal correction to Enthalpy 0.204896 Eh
Thermal correction to Gibbs Free Energy 0.060401 Eh
Sum of electronic and zero-point Energies -4174.744571 Eh
Sum of electronic and thermal Energies -4174.684301 Eh
Sum of electronic and thermal Enthalpies -4174.683356 Eh
Sum of electronic and thermal Free Energies -4174.827851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0681 0.0243 -0.0233 0.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-641.7469 -641.8177 -641.6653 -0.0309 0.0258 0.1339

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