GENERAL INFO

Title: /cycle I8_ion_pair
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501080
Program: Gaussian 09 ES64L-G09RevD.01
Author: Heras Domingo, Javier: Jesus, Jover
Formula: C30H25BrCuN3O
Calculation type: Geometry optimization Minimum
Method(s): b3lyp nosymm - 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: -1608.56232757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8043 -14.4193 7.1368 17.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4912 -259.3984 -174.5624 7.6159 -20.6937 -6.3928

JOB |

Energies

Energy Value Units
SCF Done: -1608.56232757 Eh
Zero-point correction 0.475355 Eh
Thermal correction to Energy 0.508985 Eh
Thermal correction to Enthalpy 0.509929 Eh
Thermal correction to Gibbs Free Energy 0.403512 Eh
Sum of electronic and zero-point Energies -1608.086972 Eh
Sum of electronic and thermal Energies -1608.053343 Eh
Sum of electronic and thermal Enthalpies -1608.052399 Eh
Sum of electronic and thermal Free Energies -1608.158816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8043 -14.4193 7.1368 17.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4915 -259.3982 -174.5624 7.6158 -20.6936 -6.3928

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