GENERAL INFO

Title: /Radical Abstractions/XAT A3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494959
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: C6H14BrN
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: -2865.45364105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3379 -0.6384 -2.3657 14.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1670 -54.8838 -59.6580 0.0998 -3.3954 0.1013

JOB |

Energies

Energy Value Units
SCF Done: -2865.45364105 Eh
Zero-point correction 0.197624 Eh
Thermal correction to Energy 0.208980 Eh
Thermal correction to Enthalpy 0.209925 Eh
Thermal correction to Gibbs Free Energy 0.158385 Eh
Sum of electronic and zero-point Energies -2865.256018 Eh
Sum of electronic and thermal Energies -2865.244661 Eh
Sum of electronic and thermal Enthalpies -2865.243716 Eh
Sum of electronic and thermal Free Energies -2865.295256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3379 -0.6384 -2.3657 14.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1670 -54.8838 -59.6580 0.0998 -3.3954 0.1013

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