GENERAL INFO

Title: /cycle I1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493202
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: C12H8BrCuN2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -782.499465354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1397 -6.5174 1.8481 14.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0565 -61.8167 -112.9571 17.6925 -10.0049 -1.2772

JOB |

Energies

Energy Value Units
SCF Done: -782.499465353 Eh
Zero-point correction 0.173931 Eh
Thermal correction to Energy 0.187206 Eh
Thermal correction to Enthalpy 0.188150 Eh
Thermal correction to Gibbs Free Energy 0.130760 Eh
Sum of electronic and zero-point Energies -782.325535 Eh
Sum of electronic and thermal Energies -782.312259 Eh
Sum of electronic and thermal Enthalpies -782.311315 Eh
Sum of electronic and thermal Free Energies -782.368706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1397 -6.5174 1.8481 14.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0565 -61.8167 -112.9571 17.6925 -10.0049 -1.2772

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