GENERAL INFO

Title: /mechanism_and_profile/I4 I4-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53506
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: -1918.70623419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9353 4.8250 -22.9118 24.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6680 -81.4791 -493.3675 67.6573 -8.0765 -191.3460

JOB |

Energies

Energy Value Units
SCF Done: -1918.70623420 Eh
Zero-point correction 0.547202 Eh
Thermal correction to Energy 0.582898 Eh
Thermal correction to Enthalpy 0.583842 Eh
Thermal correction to Gibbs Free Energy 0.475357 Eh
Sum of electronic and zero-point Energies -1918.159032 Eh
Sum of electronic and thermal Energies -1918.123336 Eh
Sum of electronic and thermal Enthalpies -1918.122392 Eh
Sum of electronic and thermal Free Energies -1918.230877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9353 4.8250 -22.9118 24.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6681 -81.4793 -493.3675 67.6573 -8.0765 -191.3460

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