GENERAL INFO

Title: /reactants R_radical
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493173
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: C10H12NO
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -518.276732966 Eh

Spin

S^2

S**2 before annihilation = 0.7563

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4360 4.2357 0.3535 4.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5306 -68.3211 -73.5458 -2.2586 0.7813 0.8940

JOB |

Energies

Energy Value Units
SCF Done: -518.276732966 Eh
Zero-point correction 0.199077 Eh
Thermal correction to Energy 0.210971 Eh
Thermal correction to Enthalpy 0.211915 Eh
Thermal correction to Gibbs Free Energy 0.159344 Eh
Sum of electronic and zero-point Energies -518.077656 Eh
Sum of electronic and thermal Energies -518.065762 Eh
Sum of electronic and thermal Enthalpies -518.064818 Eh
Sum of electronic and thermal Free Energies -518.117389 Eh

Spin

S^2

S**2 before annihilation = 0.7563

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4360 4.2357 0.3535 4.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5307 -68.3211 -73.5458 -2.2586 0.7813 0.8940

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