GENERAL INFO

Title: /R_PhBpin mCOMe-PhBpin
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43334
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C10H11BO3
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: -638.342080419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1853 -0.9798 -3.4362 3.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7305 -56.9491 -88.0173 6.1261 -4.2914 -18.1981

JOB |

Energies

Energy Value Units
SCF Done: -638.342080419 Eh
Zero-point correction 0.199587 Eh
Thermal correction to Energy 0.212184 Eh
Thermal correction to Enthalpy 0.213129 Eh
Thermal correction to Gibbs Free Energy 0.159005 Eh
Sum of electronic and zero-point Energies -638.142494 Eh
Sum of electronic and thermal Energies -638.129896 Eh
Sum of electronic and thermal Enthalpies -638.128952 Eh
Sum of electronic and thermal Free Energies -638.183075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1853 -0.9798 -3.4362 3.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7305 -56.9491 -88.0173 6.1261 -4.2914 -18.1981

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