GENERAL INFO

Title: /R_PhBpin mtBu-PhBpin
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43307
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C12H17BO2
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: -642.955037791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3310 1.9108 -0.3003 1.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3730 -73.7533 -83.4015 -0.9417 0.4485 -7.1194

JOB |

Energies

Energy Value Units
SCF Done: -642.955037791 Eh
Zero-point correction 0.275144 Eh
Thermal correction to Energy 0.289668 Eh
Thermal correction to Enthalpy 0.290612 Eh
Thermal correction to Gibbs Free Energy 0.232740 Eh
Sum of electronic and zero-point Energies -642.679893 Eh
Sum of electronic and thermal Energies -642.665370 Eh
Sum of electronic and thermal Enthalpies -642.664425 Eh
Sum of electronic and thermal Free Energies -642.722297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3310 1.9108 -0.3003 1.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3730 -73.7533 -83.4015 -0.9417 0.4485 -7.1194

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