GENERAL INFO

Title: Sb3F15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215873
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: Sb3F15
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -2218.00482495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4052 1.8907 0.0646 5.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6976 -154.9413 -161.3888 -1.5016 -0.4107 -0.1790

JOB |

Energies

Energy Value Units
SCF Done: -2218.00482495 Eh
Zero-point correction 0.036223 Eh
Thermal correction to Energy 0.060982 Eh
Thermal correction to Enthalpy 0.061926 Eh
Thermal correction to Gibbs Free Energy -0.022520 Eh
Sum of electronic and zero-point Energies -2217.968602 Eh
Sum of electronic and thermal Energies -2217.943843 Eh
Sum of electronic and thermal Enthalpies -2217.942898 Eh
Sum of electronic and thermal Free Energies -2218.027345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4051 1.8907 0.0646 5.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6976 -154.9413 -161.3888 -1.5017 -0.4107 -0.1790

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