GENERAL INFO

Title: /Wells_Dawson/W/X=Si/OPT_IR OPT_IR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/110140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Segado, Mireia
Formula: O62Si2W18
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: -8 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: -6461.53413817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0279 -0.0001 0.0002 0.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-1201.0854 -1200.7256 -1459.1545 0.0001 -0.0012 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -6461.53413818 Eh
Zero-point correction 0.218150 Eh
Thermal correction to Energy 0.314111 Eh
Thermal correction to Enthalpy 0.315055 Eh
Thermal correction to Gibbs Free Energy 0.097208 Eh
Sum of electronic and zero-point Energies -6461.315988 Eh
Sum of electronic and thermal Energies -6461.220028 Eh
Sum of electronic and thermal Enthalpies -6461.219083 Eh
Sum of electronic and thermal Free Energies -6461.436930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0279 -0.0001 0.0002 0.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-1201.0854 -1200.7257 -1459.1547 0.0001 -0.0012 -0.0040

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