GENERAL INFO

Title: HOBF3K
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2736
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nuñez Rapan, Gonzalo Dario
Formula: HBF3OK
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: -1000.39294098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9338 3.0111 0.0411 14.2555

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.4488 -34.7697 -42.4411 2.9130 0.0249 0.0990

JOB |

Energies

Energy Value Units
SCF Done: -1000.39294098 Eh
Zero-point correction 0.026429 Eh
Thermal correction to Energy 0.033433 Eh
Thermal correction to Enthalpy 0.034377 Eh
Thermal correction to Gibbs Free Energy -0.006183 Eh
Sum of electronic and zero-point Energies -1000.366512 Eh
Sum of electronic and thermal Energies -1000.359508 Eh
Sum of electronic and thermal Enthalpies -1000.358564 Eh
Sum of electronic and thermal Free Energies -1000.399124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9338 3.0111 0.0411 14.2555

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.4488 -34.7697 -42.4411 2.9130 0.0249 0.0990

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