GENERAL INFO

Title: /cycle/SET R-Br_radical_anion
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493159
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: C10H12BrNO
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -531.807491949 Eh

Spin

S^2

S**2 before annihilation = 0.7562

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6678 -5.2244 5.9297 14.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1246 -121.8524 -103.5197 -30.0206 17.2460 15.3007

JOB |

Energies

Energy Value Units
SCF Done: -531.807491949 Eh
Zero-point correction 0.199712 Eh
Thermal correction to Energy 0.213841 Eh
Thermal correction to Enthalpy 0.214785 Eh
Thermal correction to Gibbs Free Energy 0.154782 Eh
Sum of electronic and zero-point Energies -531.607780 Eh
Sum of electronic and thermal Energies -531.593651 Eh
Sum of electronic and thermal Enthalpies -531.592707 Eh
Sum of electronic and thermal Free Energies -531.652710 Eh

Spin

S^2

S**2 before annihilation = 0.7562

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6678 -5.2244 5.9297 14.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1246 -121.8524 -103.5197 -30.0206 17.2460 15.3007

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