GENERAL INFO

Title: /mechanism_and_profile/I3 I3-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C32H29CuN2O5
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1918.73688109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6118 12.6365 -4.8915 13.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8200 8.7928 -238.6483 53.4136 4.8772 0.2666

JOB |

Energies

Energy Value Units
SCF Done: -1918.73688109 Eh
Zero-point correction 0.549713 Eh
Thermal correction to Energy 0.584739 Eh
Thermal correction to Enthalpy 0.585683 Eh
Thermal correction to Gibbs Free Energy 0.479446 Eh
Sum of electronic and zero-point Energies -1918.187168 Eh
Sum of electronic and thermal Energies -1918.152142 Eh
Sum of electronic and thermal Enthalpies -1918.151198 Eh
Sum of electronic and thermal Free Energies -1918.257435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6118 12.6365 -4.8915 13.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8201 8.7929 -238.6483 53.4136 4.8772 0.2667

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