GENERAL INFO

Title: /cycle/SET R-Br_nuclei
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493164
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: C10H12BrNO
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 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: -531.730515938 Eh
Zero-point correction 0.199699 Eh
Thermal correction to Energy 0.210780 Eh
Thermal correction to Enthalpy 0.211724 Eh
Thermal correction to Gibbs Free Energy 0.161694 Eh
Sum of electronic and zero-point Energies -531.530817 Eh
Sum of electronic and thermal Energies -531.519736 Eh
Sum of electronic and thermal Enthalpies -531.518792 Eh
Sum of electronic and thermal Free Energies -531.568822 Eh

Spin

S^2

S**2 before annihilation = 0.7531

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4541 -1.4042 6.8381 6.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2061 -112.3559 -114.3462 4.8949 -0.1373 15.3318

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