GENERAL INFO

Title: DSi-3e_2H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97366
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C12H12O62P2Si2W17
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: -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: -7549.19886267 Eh

Spin

S^2

S**2 before annihilation = 0.7928

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4782 97.7996 -0.7914 98.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-1305.5534 -1617.2693 -1229.0109 81.4520 -1.2638 2.5924

JOB |

Energies

Energy Value Units
SCF Done: -7549.19886267 Eh
Zero-point correction 0.441581 Eh
Thermal correction to Energy 0.545496 Eh
Thermal correction to Enthalpy 0.546440 Eh
Thermal correction to Gibbs Free Energy 0.312290 Eh
Sum of electronic and zero-point Energies -7548.757281 Eh
Sum of electronic and thermal Energies -7548.653367 Eh
Sum of electronic and thermal Enthalpies -7548.652423 Eh
Sum of electronic and thermal Free Energies -7548.886572 Eh

Spin

S^2

S**2 before annihilation = 0.7928

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4782 97.7996 -0.7914 98.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-1305.5534 -1617.2693 -1229.0109 81.4520 -1.2638 2.5924

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