GENERAL INFO

Title: /cycle/SET/large_basis R-Br_solvent
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493167
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: C10H12BrNO
Calculation type: Single point Structure
Method(s): RB3LYP UB3LYP - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -3092.72264130 Eh

Energy Value Units
HF -3092.7226413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5016 1.7292 1.5985 2.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3470 -89.4319 -96.1202 -4.2491 -1.7923 2.5305

JOB |

Energies

Energy Value Units
SCF Done: -3092.76077666 Eh

Energy Value Units
HF -3092.7607767 Eh

Spin

S^2

S**2 before annihilation = 0.7534

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9322 -0.2866 6.0258 6.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1675 -119.7538 -119.0252 6.2247 0.1931 14.5783

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