GENERAL INFO

Title: /Radical Abstractions/HAT/Boryl_Radical B1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494967
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: C6H17BN
Calculation type: Geometry optimization Minimum
Method(s): wB97xD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -318.102340654 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6948 -3.2311 -5.9609 6.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9648 -53.9176 -65.1273 1.6618 3.6354 -6.4301

JOB |

Energies

Energy Value Units
SCF Done: -318.102340654 Eh
Zero-point correction 0.229724 Eh
Thermal correction to Energy 0.240419 Eh
Thermal correction to Enthalpy 0.241363 Eh
Thermal correction to Gibbs Free Energy 0.194416 Eh
Sum of electronic and zero-point Energies -317.872616 Eh
Sum of electronic and thermal Energies -317.861922 Eh
Sum of electronic and thermal Enthalpies -317.860978 Eh
Sum of electronic and thermal Free Energies -317.907925 Eh

Spin

S^2

S**2 before annihilation = 0.7530

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6948 -3.2311 -5.9609 6.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9648 -53.9176 -65.1273 1.6618 3.6354 -6.4301

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