GENERAL INFO

Title: /common F-Bpin
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43373
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C2H4BFO2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -353.912544835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3406 3.7048 -1.7422 4.1081

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6973 -20.7886 -30.6529 -4.3212 0.1024 -3.6015

JOB |

Energies

Energy Value Units
SCF Done: -353.912544835 Eh
Zero-point correction 0.073450 Eh
Thermal correction to Energy 0.078622 Eh
Thermal correction to Enthalpy 0.079566 Eh
Thermal correction to Gibbs Free Energy 0.044426 Eh
Sum of electronic and zero-point Energies -353.839095 Eh
Sum of electronic and thermal Energies -353.833923 Eh
Sum of electronic and thermal Enthalpies -353.832978 Eh
Sum of electronic and thermal Free Energies -353.868119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3406 3.7048 -1.7422 4.1081

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6973 -20.7886 -30.6529 -4.3212 0.1024 -3.6015

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