GENERAL INFO

Title: Sb2F10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215875
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: Sb2F10
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 D2H NOp 8

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: -1478.67269970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4820 -107.9120 -103.7155 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1478.67269970 Eh
Zero-point correction 0.024192 Eh
Thermal correction to Energy 0.039726 Eh
Thermal correction to Enthalpy 0.040670 Eh
Thermal correction to Gibbs Free Energy -0.018142 Eh
Sum of electronic and zero-point Energies -1478.648508 Eh
Sum of electronic and thermal Energies -1478.632973 Eh
Sum of electronic and thermal Enthalpies -1478.632029 Eh
Sum of electronic and thermal Free Energies -1478.690841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4821 -107.9119 -103.7155 0.0000 -0.0000 0.0000

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