GENERAL INFO

Title: /R_PhBpin pNH2-PhBpin
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43315
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C8H10BNO2
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: -541.048459899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0998 -0.8988 -0.1392 1.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6678 -36.4367 -62.9229 -0.6422 3.4272 -12.3415

JOB |

Energies

Energy Value Units
SCF Done: -541.048459899 Eh
Zero-point correction 0.178533 Eh
Thermal correction to Energy 0.189017 Eh
Thermal correction to Enthalpy 0.189961 Eh
Thermal correction to Gibbs Free Energy 0.141557 Eh
Sum of electronic and zero-point Energies -540.869927 Eh
Sum of electronic and thermal Energies -540.859443 Eh
Sum of electronic and thermal Enthalpies -540.858499 Eh
Sum of electronic and thermal Free Energies -540.906903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0998 -0.8988 -0.1392 1.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6678 -36.4367 -62.9229 -0.6422 3.4272 -12.3416

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