GENERAL INFO

Title: DSi-2e_M1_FREQ
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97369
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C12H10O62P2Si2W17
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: -8 1

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: -7548.13789863 Eh
Zero-point correction 0.415756 Eh
Thermal correction to Energy 0.518785 Eh
Thermal correction to Enthalpy 0.519729 Eh
Thermal correction to Gibbs Free Energy 0.288254 Eh
Sum of electronic and zero-point Energies -7547.722142 Eh
Sum of electronic and thermal Energies -7547.619114 Eh
Sum of electronic and thermal Enthalpies -7547.618170 Eh
Sum of electronic and thermal Free Energies -7547.849645 Eh

Spin

S^2

S**2 before annihilation = 0.8645

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3651 120.9973 0.0119 121.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-1340.4180 -1797.6819 -1265.1139 98.1962 -0.0082 0.0543

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