GENERAL INFO

Title: /Radical Abstractions/XAT P1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494957
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: C6H5Br
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 1

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: -2805.30590453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1854 -0.0001 -0.0000 2.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1824 -46.9680 -56.7706 0.0000 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2805.30590453 Eh
Zero-point correction 0.091426 Eh
Thermal correction to Energy 0.097067 Eh
Thermal correction to Enthalpy 0.098011 Eh
Thermal correction to Gibbs Free Energy 0.060594 Eh
Sum of electronic and zero-point Energies -2805.214478 Eh
Sum of electronic and thermal Energies -2805.208838 Eh
Sum of electronic and thermal Enthalpies -2805.207894 Eh
Sum of electronic and thermal Free Energies -2805.245310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1854 -0.0001 -0.0000 2.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1824 -46.9680 -56.7706 0.0000 0.0001 0.0001

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