GENERAL INFO

Title: /Radical Abstractions/HAT/Boryl_Radical add2_B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494970
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: C11H25BNO4
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: -813.868010888 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5059 -0.2327 7.2484 10.4370

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1113 -88.8018 -115.2131 -7.7030 9.3583 1.3375

JOB |

Energies

Energy Value Units
SCF Done: -813.868010888 Eh
Zero-point correction 0.364718 Eh
Thermal correction to Energy 0.387010 Eh
Thermal correction to Enthalpy 0.387954 Eh
Thermal correction to Gibbs Free Energy 0.310692 Eh
Sum of electronic and zero-point Energies -813.503293 Eh
Sum of electronic and thermal Energies -813.481001 Eh
Sum of electronic and thermal Enthalpies -813.480057 Eh
Sum of electronic and thermal Free Energies -813.557319 Eh

Spin

S^2

S**2 before annihilation = 0.7580

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5059 -0.2327 7.2484 10.4370

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1113 -88.8018 -115.2131 -7.7030 9.3583 1.3375

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