GENERAL INFO

Title: /cycle I7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493205
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: C30H25BrCuN3O
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: -1608.57991131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3006 -2.2356 7.2290 9.2386

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.0577 -199.8589 -187.7819 -17.5639 -42.1796 -19.1306

JOB |

Energies

Energy Value Units
SCF Done: -1608.57991131 Eh
Zero-point correction 0.479168 Eh
Thermal correction to Energy 0.511963 Eh
Thermal correction to Enthalpy 0.512907 Eh
Thermal correction to Gibbs Free Energy 0.411302 Eh
Sum of electronic and zero-point Energies -1608.100743 Eh
Sum of electronic and thermal Energies -1608.067949 Eh
Sum of electronic and thermal Enthalpies -1608.067004 Eh
Sum of electronic and thermal Free Energies -1608.168610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3005 -2.2356 7.2290 9.2386

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.0574 -199.8589 -187.7820 -17.5638 -42.1796 -19.1306

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