GENERAL INFO

Title: DSi-0e
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97375
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C12H10O62P2Si2W17
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: -6 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: -7547.87615897 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3152 96.0577 -0.0002 96.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-1245.2454 -1560.9648 -1172.6361 69.2795 0.0031 0.0147

JOB |

Energies

Energy Value Units
SCF Done: -7547.87615896 Eh
Zero-point correction 0.418377 Eh
Thermal correction to Energy 0.522315 Eh
Thermal correction to Enthalpy 0.523259 Eh
Thermal correction to Gibbs Free Energy 0.287517 Eh
Sum of electronic and zero-point Energies -7547.457782 Eh
Sum of electronic and thermal Energies -7547.353844 Eh
Sum of electronic and thermal Enthalpies -7547.352899 Eh
Sum of electronic and thermal Free Energies -7547.588642 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3153 96.0577 -0.0002 96.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-1245.2449 -1560.9643 -1172.6360 69.2793 0.0031 0.0149

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