GENERAL INFO

Title: DSi-2e_2H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97370
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C12H12O62P2Si2W17
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -7549.06687879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8599 85.9338 -1.2366 86.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-1256.6264 -1510.0249 -1180.9616 73.7879 -1.8719 1.5199

JOB |

Energies

Energy Value Units
SCF Done: -7549.06687879 Eh
Zero-point correction 0.442367 Eh
Thermal correction to Energy 0.546474 Eh
Thermal correction to Enthalpy 0.547418 Eh
Thermal correction to Gibbs Free Energy 0.313055 Eh
Sum of electronic and zero-point Energies -7548.624512 Eh
Sum of electronic and thermal Energies -7548.520405 Eh
Sum of electronic and thermal Enthalpies -7548.519460 Eh
Sum of electronic and thermal Free Energies -7548.753824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8599 85.9338 -1.2366 86.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-1256.6262 -1510.0248 -1180.9614 73.7879 -1.8719 1.5200

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