GENERAL INFO

Title: /Radical Abstractions/HAT/Amino_Radical A1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494960
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: C6H14N
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: -291.470593043 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1105 0.6301 -0.0210 1.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4218 -44.8263 -47.5753 -0.6916 0.3348 -1.8610

JOB |

Energies

Energy Value Units
SCF Done: -291.470593043 Eh
Zero-point correction 0.192995 Eh
Thermal correction to Energy 0.202415 Eh
Thermal correction to Enthalpy 0.203359 Eh
Thermal correction to Gibbs Free Energy 0.158622 Eh
Sum of electronic and zero-point Energies -291.277598 Eh
Sum of electronic and thermal Energies -291.268178 Eh
Sum of electronic and thermal Enthalpies -291.267234 Eh
Sum of electronic and thermal Free Energies -291.311971 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1105 0.6301 -0.0210 1.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4218 -44.8263 -47.5753 -0.6916 0.3348 -1.8610

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