GENERAL INFO

Title: /Radical Abstractions/XAT add1_XAT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494956
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: C12H19BrN
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 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: -3096.78452248 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2050 1.1455 -1.0247 1.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3491 -92.1223 -100.8125 -2.8773 0.1613 -0.0792

JOB |

Energies

Energy Value Units
SCF Done: -3096.78452248 Eh
Zero-point correction 0.284692 Eh
Thermal correction to Energy 0.301332 Eh
Thermal correction to Enthalpy 0.302277 Eh
Thermal correction to Gibbs Free Energy 0.235319 Eh
Sum of electronic and zero-point Energies -3096.499831 Eh
Sum of electronic and thermal Energies -3096.483190 Eh
Sum of electronic and thermal Enthalpies -3096.482246 Eh
Sum of electronic and thermal Free Energies -3096.549204 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2050 1.1455 -1.0247 1.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3491 -92.1223 -100.8125 -2.8773 0.1613 -0.0792

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