GENERAL INFO

Title: /R_PhBpin pOMe-PhBpin
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43311
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: -600.214826860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8993 1.3283 1.1161 1.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4879 -55.0260 -64.3072 -5.5658 1.6211 -14.4660

JOB |

Energies

Energy Value Units
SCF Done: -600.214826860 Eh
Zero-point correction 0.194848 Eh
Thermal correction to Energy 0.206474 Eh
Thermal correction to Enthalpy 0.207419 Eh
Thermal correction to Gibbs Free Energy 0.155988 Eh
Sum of electronic and zero-point Energies -600.019979 Eh
Sum of electronic and thermal Energies -600.008352 Eh
Sum of electronic and thermal Enthalpies -600.007408 Eh
Sum of electronic and thermal Free Energies -600.058839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8993 1.3283 1.1161 1.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4879 -55.0260 -64.3072 -5.5658 1.6211 -14.4660

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