GENERAL INFO

Title: /mechanism_and_profile/I12 I12r
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C45H55CuN3O5S
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: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -2882.58926983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5737 5.6859 -2.8129 14.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.9166 -230.5238 -287.4243 -25.4518 -1.2230 17.9530

JOB |

Energies

Energy Value Units
SCF Done: -2882.58926982 Eh
Zero-point correction 0.931416 Eh
Thermal correction to Energy 0.986438 Eh
Thermal correction to Enthalpy 0.987382 Eh
Thermal correction to Gibbs Free Energy 0.840331 Eh
Sum of electronic and zero-point Energies -2881.657854 Eh
Sum of electronic and thermal Energies -2881.602832 Eh
Sum of electronic and thermal Enthalpies -2881.601888 Eh
Sum of electronic and thermal Free Energies -2881.748939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5737 5.6858 -2.8129 14.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.9167 -230.5239 -287.4242 -25.4518 -1.2230 17.9530

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