GENERAL INFO

Title: sbf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320731
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: SbF6
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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 SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -604.571796414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 0.0001 0.0014 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2024 -56.1972 -56.1846 -0.0004 0.0002 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -604.571796414 Eh
Zero-point correction 0.013626 Eh
Thermal correction to Energy 0.021997 Eh
Thermal correction to Enthalpy 0.022941 Eh
Thermal correction to Gibbs Free Energy -0.020119 Eh
Sum of electronic and zero-point Energies -604.558170 Eh
Sum of electronic and thermal Energies -604.549799 Eh
Sum of electronic and thermal Enthalpies -604.548855 Eh
Sum of electronic and thermal Free Energies -604.591915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 0.0001 0.0014 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2024 -56.1972 -56.1846 -0.0004 0.0002 -0.0021

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