GENERAL INFO

Title: /R_PhBpin pCOMe-PhBpin
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43318
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: -638.341672321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6839 5.5370 0.9982 5.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4768 -92.7997 -66.5732 -8.4689 -4.3374 -10.0877

JOB |

Energies

Energy Value Units
SCF Done: -638.341672321 Eh
Zero-point correction 0.199450 Eh
Thermal correction to Energy 0.212117 Eh
Thermal correction to Enthalpy 0.213061 Eh
Thermal correction to Gibbs Free Energy 0.158512 Eh
Sum of electronic and zero-point Energies -638.142222 Eh
Sum of electronic and thermal Energies -638.129555 Eh
Sum of electronic and thermal Enthalpies -638.128611 Eh
Sum of electronic and thermal Free Energies -638.183161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6839 5.5370 0.9982 5.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4768 -92.7997 -66.5732 -8.4689 -4.3374 -10.0877

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