GENERAL INFO

Title: /Lindqvist/Mo/OPT_IR OPT_IR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Segado, Mireia
Formula: Mo6O19
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: -2 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: -1841.47343310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-26.6431 -93.8239 -61.2798 115.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.0427 -1209.6283 -683.9803 -260.1586 -170.0001 -598.4941

JOB |

Energies

Energy Value Units
SCF Done: -1841.47343310 Eh
Zero-point correction 0.064686 Eh
Thermal correction to Energy 0.092783 Eh
Thermal correction to Enthalpy 0.093727 Eh
Thermal correction to Gibbs Free Energy 0.009183 Eh
Sum of electronic and zero-point Energies -1841.408747 Eh
Sum of electronic and thermal Energies -1841.380650 Eh
Sum of electronic and thermal Enthalpies -1841.379706 Eh
Sum of electronic and thermal Free Energies -1841.464250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-26.6431 -93.8239 -61.2799 115.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.0427 -1209.6283 -683.9804 -260.1585 -170.0002 -598.4941

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