GENERAL INFO

Title: /cycle I3_new
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501083
Program: Gaussian 09 ES64L-G09RevD.01
Author: Heras Domingo, Javier: Jesus, Jover
Formula: C21H14BrCs2CuN2O3
Calculation type: Geometry optimization Minimum
Method(s): b3lyp nosymm - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

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: -1395.19133651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6806 -1.6795 -1.9950 10.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.1700 -150.5253 -183.0974 -25.3699 19.8521 7.0896

JOB |

Energies

Energy Value Units
SCF Done: -1395.19133651 Eh
Zero-point correction 0.300394 Eh
Thermal correction to Energy 0.331079 Eh
Thermal correction to Enthalpy 0.332023 Eh
Thermal correction to Gibbs Free Energy 0.229257 Eh
Sum of electronic and zero-point Energies -1394.890943 Eh
Sum of electronic and thermal Energies -1394.860258 Eh
Sum of electronic and thermal Enthalpies -1394.859314 Eh
Sum of electronic and thermal Free Energies -1394.962079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6806 -1.6795 -1.9950 10.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.1701 -150.5252 -183.0974 -25.3698 19.8521 7.0896

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