GENERAL INFO

Title: /R_PhBpin mNH2-PhBpin
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43325
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C8H10BNO2
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: -541.045786491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9374 1.3399 0.5282 2.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6073 -49.8828 -58.4798 -3.3851 6.2691 -11.2873

JOB |

Energies

Energy Value Units
SCF Done: -541.045786491 Eh
Zero-point correction 0.178470 Eh
Thermal correction to Energy 0.189011 Eh
Thermal correction to Enthalpy 0.189955 Eh
Thermal correction to Gibbs Free Energy 0.141166 Eh
Sum of electronic and zero-point Energies -540.867316 Eh
Sum of electronic and thermal Energies -540.856776 Eh
Sum of electronic and thermal Enthalpies -540.855832 Eh
Sum of electronic and thermal Free Energies -540.904621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9374 1.3399 0.5282 2.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6073 -49.8828 -58.4798 -3.3851 6.2691 -11.2873

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