GENERAL INFO

Title: /Radical Abstractions/HAT/Amino_Radical A2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494961
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: C6H15N
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: -292.123642850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2683 -0.3720 0.6477 0.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1231 -45.7565 -48.3805 -0.4937 0.8245 1.3748

JOB |

Energies

Energy Value Units
SCF Done: -292.123642850 Eh
Zero-point correction 0.206590 Eh
Thermal correction to Energy 0.215877 Eh
Thermal correction to Enthalpy 0.216821 Eh
Thermal correction to Gibbs Free Energy 0.172772 Eh
Sum of electronic and zero-point Energies -291.917053 Eh
Sum of electronic and thermal Energies -291.907766 Eh
Sum of electronic and thermal Enthalpies -291.906822 Eh
Sum of electronic and thermal Free Energies -291.950870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2683 -0.3720 0.6477 0.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1231 -45.7565 -48.3805 -0.4937 0.8245 1.3748

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