GENERAL INFO

Title: DSi-1e_H_Oc-b-back_FREQ
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97372
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C12H11O62P2Si2W17
Calculation type: Single point Structure
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -6 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -7548.47079666 Eh
Zero-point correction 0.429799 Eh
Thermal correction to Energy 0.533843 Eh
Thermal correction to Enthalpy 0.534787 Eh
Thermal correction to Gibbs Free Energy 0.299504 Eh
Sum of electronic and zero-point Energies -7548.040997 Eh
Sum of electronic and thermal Energies -7547.936954 Eh
Sum of electronic and thermal Enthalpies -7547.936010 Eh
Sum of electronic and thermal Free Energies -7548.171293 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8101 93.2679 -1.6979 93.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-1246.7107 -1562.1781 -1171.8327 64.9766 -2.3232 7.2208

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