GENERAL INFO

Title: DSi-2e_M1_H_Oc-b-back_FREQ
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97368
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C12H11O62P2Si2W17
Calculation type: Single point Structure
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -7 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: -7548.61017318 Eh
Zero-point correction 0.430276 Eh
Thermal correction to Energy 0.533895 Eh
Thermal correction to Enthalpy 0.534839 Eh
Thermal correction to Gibbs Free Energy 0.301597 Eh
Sum of electronic and zero-point Energies -7548.179898 Eh
Sum of electronic and thermal Energies -7548.076278 Eh
Sum of electronic and thermal Enthalpies -7548.075334 Eh
Sum of electronic and thermal Free Energies -7548.308576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8975 104.3677 -1.9561 104.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-1295.1534 -1664.3274 -1221.8362 75.8024 -6.5363 15.2829

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