GENERAL INFO

Title: BF4_anion
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97552
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: BF4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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 C4V NOp 8

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: -424.140232928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0013 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5566 -34.5566 -24.1240 0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -424.140232928 Eh
Zero-point correction 0.012184 Eh
Thermal correction to Energy 0.016198 Eh
Thermal correction to Enthalpy 0.017142 Eh
Thermal correction to Gibbs Free Energy -0.013972 Eh
Sum of electronic and zero-point Energies -424.128049 Eh
Sum of electronic and thermal Energies -424.124035 Eh
Sum of electronic and thermal Enthalpies -424.123091 Eh
Sum of electronic and thermal Free Energies -424.154205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0013 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5566 -34.5566 -24.1240 0.0000 -0.0000 -0.0000

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