GENERAL INFO

Title: /cycle I2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493200
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: C13H8CsCuN2O3
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: -1053.08682069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5877 4.1106 9.2509 12.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5443 -107.9759 -36.0891 13.6983 25.5964 10.9186

JOB |

Energies

Energy Value Units
SCF Done: -1053.08682069 Eh
Zero-point correction 0.189149 Eh
Thermal correction to Energy 0.206970 Eh
Thermal correction to Enthalpy 0.207914 Eh
Thermal correction to Gibbs Free Energy 0.137327 Eh
Sum of electronic and zero-point Energies -1052.897672 Eh
Sum of electronic and thermal Energies -1052.879851 Eh
Sum of electronic and thermal Enthalpies -1052.878907 Eh
Sum of electronic and thermal Free Energies -1052.949494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5877 4.1106 9.2509 12.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5443 -107.9758 -36.0891 13.6982 25.5964 10.9186

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