GENERAL INFO

Title: /Radical Abstractions/HAT/Boryl_Radical TS_HAT2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494971
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: C11H25BNO4
Calculation type: Geometry optimization TS
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: -813.859381703 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8797 -1.6719 6.4990 11.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9873 -91.0789 -114.2663 -6.8106 10.6410 2.9441

JOB |

Energies

Energy Value Units
SCF Done: -813.859381703 Eh
Zero-point correction 0.363588 Eh
Thermal correction to Energy 0.384712 Eh
Thermal correction to Enthalpy 0.385657 Eh
Thermal correction to Gibbs Free Energy 0.311471 Eh
Sum of electronic and zero-point Energies -813.495794 Eh
Sum of electronic and thermal Energies -813.474669 Eh
Sum of electronic and thermal Enthalpies -813.473725 Eh
Sum of electronic and thermal Free Energies -813.547911 Eh

Spin

S^2

S**2 before annihilation = 0.7551

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8797 -1.6719 6.4990 11.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9873 -91.0789 -114.2663 -6.8105 10.6410 2.9441

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