GENERAL INFO

Title: bf3
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2733
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nuñez Rapan, Gonzalo Dario
Formula: BF3
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: -324.494547288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 0.0083 -0.0014 0.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2677 -23.2659 -17.7483 0.0008 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -324.494547288 Eh
Zero-point correction 0.011234 Eh
Thermal correction to Energy 0.014880 Eh
Thermal correction to Enthalpy 0.015825 Eh
Thermal correction to Gibbs Free Energy -0.015046 Eh
Sum of electronic and zero-point Energies -324.483313 Eh
Sum of electronic and thermal Energies -324.479667 Eh
Sum of electronic and thermal Enthalpies -324.478723 Eh
Sum of electronic and thermal Free Energies -324.509593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 0.0083 -0.0014 0.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2677 -23.2659 -17.7483 0.0008 -0.0000 -0.0000

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