GENERAL INFO

Title: /Wells_Dawson/Mo/X=P/OPT_IR OPT_IR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Segado, Mireia
Formula: Mo18O62P2
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: -6 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: -6583.84839411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0167 -0.0009 -0.0004 0.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-1067.0320 -1066.8492 -1278.1305 0.0020 0.0002 0.0979

JOB |

Energies

Energy Value Units
SCF Done: -6583.84839411 Eh
Zero-point correction 0.223294 Eh
Thermal correction to Energy 0.318107 Eh
Thermal correction to Enthalpy 0.319051 Eh
Thermal correction to Gibbs Free Energy 0.106829 Eh
Sum of electronic and zero-point Energies -6583.625100 Eh
Sum of electronic and thermal Energies -6583.530287 Eh
Sum of electronic and thermal Enthalpies -6583.529343 Eh
Sum of electronic and thermal Free Energies -6583.741565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0169 -0.0009 -0.0004 0.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-1067.0352 -1066.8521 -1278.1327 0.0020 0.0002 0.0979

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