GENERAL INFO

Title: /R_PhBpin mmOMe-PhBpin
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43326
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C10H13BO4
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: -714.739831598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1356 -1.3532 0.6428 1.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2666 -46.5732 -78.5731 5.2432 -3.6862 -20.0922

JOB |

Energies

Energy Value Units
SCF Done: -714.739831598 Eh
Zero-point correction 0.227557 Eh
Thermal correction to Energy 0.241785 Eh
Thermal correction to Enthalpy 0.242729 Eh
Thermal correction to Gibbs Free Energy 0.185292 Eh
Sum of electronic and zero-point Energies -714.512275 Eh
Sum of electronic and thermal Energies -714.498047 Eh
Sum of electronic and thermal Enthalpies -714.497102 Eh
Sum of electronic and thermal Free Energies -714.554540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1356 -1.3532 0.6428 1.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2666 -46.5732 -78.5731 5.2432 -3.6862 -20.0922

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