GENERAL INFO

Title: /Radical Abstractions/HAT/Amino_Radical add1_N
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494963
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: C11H22NO4
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: -787.220283455 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0527 -0.9269 -4.2231 4.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0865 -100.9957 -104.1047 -8.4855 -0.2078 -6.4358

JOB |

Energies

Energy Value Units
SCF Done: -787.220283455 Eh
Zero-point correction 0.329037 Eh
Thermal correction to Energy 0.350326 Eh
Thermal correction to Enthalpy 0.351270 Eh
Thermal correction to Gibbs Free Energy 0.274774 Eh
Sum of electronic and zero-point Energies -786.891246 Eh
Sum of electronic and thermal Energies -786.869958 Eh
Sum of electronic and thermal Enthalpies -786.869013 Eh
Sum of electronic and thermal Free Energies -786.945510 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0527 -0.9269 -4.2231 4.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0865 -100.9957 -104.1047 -8.4855 -0.2078 -6.4358

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