GENERAL INFO

Title: /cycle DP_new
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501084
Program: Gaussian 09 ES64L-G09RevD.01
Author: Heras Domingo, Javier: Jesus, Jover
Formula: C21H14BrCs2CuN2O3
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

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: -1395.19386042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8458 -1.3934 -3.6021 8.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.3392 -148.7073 -184.3061 -24.4681 31.6173 7.1864

JOB |

Energies

Energy Value Units
SCF Done: -1395.19386042 Eh
Zero-point correction 0.296769 Eh
Thermal correction to Energy 0.327025 Eh
Thermal correction to Enthalpy 0.327970 Eh
Thermal correction to Gibbs Free Energy 0.227028 Eh
Sum of electronic and zero-point Energies -1394.897092 Eh
Sum of electronic and thermal Energies -1394.866835 Eh
Sum of electronic and thermal Enthalpies -1394.865891 Eh
Sum of electronic and thermal Free Energies -1394.966832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8458 -1.3934 -3.6021 8.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.3393 -148.7074 -184.3062 -24.4682 31.6173 7.1864

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