GENERAL INFO

Title: /R_PhBpin mOMe-PhBpin
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43308
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C9H11BO3
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: -600.212991416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0470 0.2304 -0.2745 0.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9031 -48.0769 -67.5989 -0.0186 -0.0556 -14.9697

JOB |

Energies

Energy Value Units
SCF Done: -600.212991416 Eh
Zero-point correction 0.194690 Eh
Thermal correction to Energy 0.206363 Eh
Thermal correction to Enthalpy 0.207307 Eh
Thermal correction to Gibbs Free Energy 0.155586 Eh
Sum of electronic and zero-point Energies -600.018301 Eh
Sum of electronic and thermal Energies -600.006628 Eh
Sum of electronic and thermal Enthalpies -600.005684 Eh
Sum of electronic and thermal Free Energies -600.057405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0470 0.2304 -0.2745 0.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9031 -48.0769 -67.5989 -0.0186 -0.0556 -14.9697

Report data Creative Commons License
This HTML file Creative Commons License