GENERAL INFO

Title: DSi-1e_FREQ
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97373
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: -7 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: -7548.01525688 Eh
Zero-point correction 0.417244 Eh
Thermal correction to Energy 0.520212 Eh
Thermal correction to Enthalpy 0.521157 Eh
Thermal correction to Gibbs Free Energy 0.288515 Eh
Sum of electronic and zero-point Energies -7547.598012 Eh
Sum of electronic and thermal Energies -7547.495044 Eh
Sum of electronic and thermal Enthalpies -7547.494100 Eh
Sum of electronic and thermal Free Energies -7547.726742 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7318 108.4542 -0.0021 108.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-1294.2576 -1680.8138 -1216.7413 80.3559 0.0236 -0.0387

Report data Creative Commons License
This HTML file Creative Commons License