GENERAL INFO

Title: /R_PhBpin pNMe2-PhBpin
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43314
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C10H14BNO2
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: -619.665032332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2868 -1.5269 0.9001 1.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8178 -45.2865 -72.7871 6.5237 -1.0444 -18.3138

JOB |

Energies

Energy Value Units
SCF Done: -619.665032332 Eh
Zero-point correction 0.235210 Eh
Thermal correction to Energy 0.248795 Eh
Thermal correction to Enthalpy 0.249739 Eh
Thermal correction to Gibbs Free Energy 0.193341 Eh
Sum of electronic and zero-point Energies -619.429822 Eh
Sum of electronic and thermal Energies -619.416237 Eh
Sum of electronic and thermal Enthalpies -619.415293 Eh
Sum of electronic and thermal Free Energies -619.471692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2868 -1.5269 0.9001 1.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8178 -45.2865 -72.7871 6.5237 -1.0444 -18.3138

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