GENERAL INFO

Title: Sb2F11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216387
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: Sb2F11
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: -1 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: -1578.72829931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.0003 0.3135 0.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1536 -119.9464 -119.5327 0.0216 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1578.72829931 Eh
Zero-point correction 0.025580 Eh
Thermal correction to Energy 0.042909 Eh
Thermal correction to Enthalpy 0.043854 Eh
Thermal correction to Gibbs Free Energy -0.022399 Eh
Sum of electronic and zero-point Energies -1578.702719 Eh
Sum of electronic and thermal Energies -1578.685390 Eh
Sum of electronic and thermal Enthalpies -1578.684446 Eh
Sum of electronic and thermal Free Energies -1578.750698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.0003 0.3134 0.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1536 -119.9464 -119.5327 0.0216 0.0002 0.0002

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