GENERAL INFO

Title: /R_PhBpin mNMe2-PhBpin
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43324
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: -619.662006152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0872 1.4686 1.6349 2.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7484 -66.2881 -61.9420 2.3077 -1.1716 -13.4863

JOB |

Energies

Energy Value Units
SCF Done: -619.662006152 Eh
Zero-point correction 0.235221 Eh
Thermal correction to Energy 0.248673 Eh
Thermal correction to Enthalpy 0.249617 Eh
Thermal correction to Gibbs Free Energy 0.193909 Eh
Sum of electronic and zero-point Energies -619.426785 Eh
Sum of electronic and thermal Energies -619.413333 Eh
Sum of electronic and thermal Enthalpies -619.412389 Eh
Sum of electronic and thermal Free Energies -619.468097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0872 1.4686 1.6349 2.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7485 -66.2881 -61.9420 2.3077 -1.1716 -13.4863

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