GENERAL INFO

Title: /Radical Abstractions/HAT/Amino_Radical S1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494965
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: C5H8O4
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: -495.747288568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8540 -0.9515 2.8755 3.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7181 -51.2747 -55.0841 -5.5273 2.8036 1.1009

JOB |

Energies

Energy Value Units
SCF Done: -495.747288568 Eh
Zero-point correction 0.134487 Eh
Thermal correction to Energy 0.144690 Eh
Thermal correction to Enthalpy 0.145634 Eh
Thermal correction to Gibbs Free Energy 0.096638 Eh
Sum of electronic and zero-point Energies -495.612801 Eh
Sum of electronic and thermal Energies -495.602599 Eh
Sum of electronic and thermal Enthalpies -495.601655 Eh
Sum of electronic and thermal Free Energies -495.650651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8540 -0.9515 2.8755 3.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7181 -51.2747 -55.0841 -5.5273 2.8036 1.1009

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