GENERAL INFO

Title: /cycle I6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493207
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: C20H13BrCuN2
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: -1090.28616897 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7768 -15.4019 -1.9471 15.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0281 -138.9207 -122.8472 11.5933 25.0767 24.7755

JOB |

Energies

Energy Value Units
SCF Done: -1090.28616897 Eh
Zero-point correction 0.275529 Eh
Thermal correction to Energy 0.296038 Eh
Thermal correction to Enthalpy 0.296982 Eh
Thermal correction to Gibbs Free Energy 0.221067 Eh
Sum of electronic and zero-point Energies -1090.010640 Eh
Sum of electronic and thermal Energies -1089.990131 Eh
Sum of electronic and thermal Enthalpies -1089.989187 Eh
Sum of electronic and thermal Free Energies -1090.065102 Eh

Spin

S^2

S**2 before annihilation = 0.7543

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7768 -15.4019 -1.9471 15.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0281 -138.9207 -122.8472 11.5933 25.0766 24.7755

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