GENERAL INFO

Title: /Radical Abstractions/XAT TS_XAT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494955
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: C12H19BrN
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

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: -3096.76448338 Eh

Spin

S^2

S**2 before annihilation = 0.7896

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2440 -0.8407 -0.1980 9.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3029 -90.8138 -96.6770 -0.7556 1.1321 -0.1867

JOB |

Energies

Energy Value Units
SCF Done: -3096.76448338 Eh
Zero-point correction 0.285688 Eh
Thermal correction to Energy 0.302386 Eh
Thermal correction to Enthalpy 0.303330 Eh
Thermal correction to Gibbs Free Energy 0.236253 Eh
Sum of electronic and zero-point Energies -3096.478795 Eh
Sum of electronic and thermal Energies -3096.462097 Eh
Sum of electronic and thermal Enthalpies -3096.461153 Eh
Sum of electronic and thermal Free Energies -3096.528231 Eh

Spin

S^2

S**2 before annihilation = 0.7896

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2440 -0.8407 -0.1980 9.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3029 -90.8138 -96.6770 -0.7557 1.1321 -0.1867

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