GENERAL INFO

Title: DSi-0e_1H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97376
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C12H11O62P2Si2W17
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -5 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: -7548.31955638 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5116 81.4945 -2.2425 81.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-1198.0641 -1446.5959 -1127.0165 52.7747 -4.9077 11.7556

JOB |

Energies

Energy Value Units
SCF Done: -7548.31955638 Eh
Zero-point correction 0.430565 Eh
Thermal correction to Energy 0.534896 Eh
Thermal correction to Enthalpy 0.535841 Eh
Thermal correction to Gibbs Free Energy 0.299703 Eh
Sum of electronic and zero-point Energies -7547.888991 Eh
Sum of electronic and thermal Energies -7547.784660 Eh
Sum of electronic and thermal Enthalpies -7547.783716 Eh
Sum of electronic and thermal Free Energies -7548.019853 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5116 81.4945 -2.2424 81.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-1198.0641 -1446.5958 -1127.0165 52.7747 -4.9077 11.7555

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