GENERAL INFO

Title: bf4k
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2734
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nuñez Rapan, Gonzalo Dario
Formula: BF4K
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: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1024.43132168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5263 -0.0012 0.0021 14.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6425 -40.1956 -40.4819 -0.0081 0.0008 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1024.43132168 Eh
Zero-point correction 0.014057 Eh
Thermal correction to Energy 0.020848 Eh
Thermal correction to Enthalpy 0.021792 Eh
Thermal correction to Gibbs Free Energy -0.018765 Eh
Sum of electronic and zero-point Energies -1024.417264 Eh
Sum of electronic and thermal Energies -1024.410474 Eh
Sum of electronic and thermal Enthalpies -1024.409530 Eh
Sum of electronic and thermal Free Energies -1024.450087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5263 -0.0012 0.0021 14.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6425 -40.1956 -40.4819 -0.0081 0.0008 -0.0002

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