GENERAL INFO

Title: /R_PhBpin mmF-PhBpin
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43330
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C8H7BF2O2
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: -684.150686899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3518 3.7729 -1.7795 4.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6959 -62.8926 -75.3761 -4.9167 0.0292 -5.1309

JOB |

Energies

Energy Value Units
SCF Done: -684.150686899 Eh
Zero-point correction 0.145223 Eh
Thermal correction to Energy 0.156053 Eh
Thermal correction to Enthalpy 0.156997 Eh
Thermal correction to Gibbs Free Energy 0.106824 Eh
Sum of electronic and zero-point Energies -684.005464 Eh
Sum of electronic and thermal Energies -683.994634 Eh
Sum of electronic and thermal Enthalpies -683.993690 Eh
Sum of electronic and thermal Free Energies -684.043863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3518 3.7729 -1.7794 4.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6959 -62.8926 -75.3761 -4.9167 0.0292 -5.1309

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