GENERAL INFO

Title: /R_PhBpin pMe-PhBpin
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43316
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C9H11BO2
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: -525.007030655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0680 1.3297 -0.5987 1.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6854 -50.9752 -65.0854 0.4110 0.1176 -8.0022

JOB |

Energies

Energy Value Units
SCF Done: -525.007030655 Eh
Zero-point correction 0.189390 Eh
Thermal correction to Energy 0.200364 Eh
Thermal correction to Enthalpy 0.201308 Eh
Thermal correction to Gibbs Free Energy 0.150944 Eh
Sum of electronic and zero-point Energies -524.817641 Eh
Sum of electronic and thermal Energies -524.806666 Eh
Sum of electronic and thermal Enthalpies -524.805722 Eh
Sum of electronic and thermal Free Energies -524.856087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0680 1.3297 -0.5987 1.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6854 -50.9752 -65.0854 0.4110 0.1176 -8.0022

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