GENERAL INFO

Title: /Radical Abstractions/HAT/Amino_Radical add2_N
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494964
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: -787.229660568 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7836 1.6376 -3.3424 4.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1375 -84.6348 -100.3279 -13.6676 0.2282 3.9733

JOB |

Energies

Energy Value Units
SCF Done: -787.229660568 Eh
Zero-point correction 0.328916 Eh
Thermal correction to Energy 0.350258 Eh
Thermal correction to Enthalpy 0.351202 Eh
Thermal correction to Gibbs Free Energy 0.274549 Eh
Sum of electronic and zero-point Energies -786.900745 Eh
Sum of electronic and thermal Energies -786.879403 Eh
Sum of electronic and thermal Enthalpies -786.878458 Eh
Sum of electronic and thermal Free Energies -786.955112 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7836 1.6376 -3.3424 4.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1374 -84.6348 -100.3279 -13.6676 0.2282 3.9733

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