GENERAL INFO

Title: /mechanism_and_profile/I8 I8-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C31H30CuN2O3
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: -1730.59232653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.9035 43.0888 20.5759 51.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6455 258.5223 -72.3488 153.0798 86.1959 152.5426

JOB |

Energies

Energy Value Units
SCF Done: -1730.59232654 Eh
Zero-point correction 0.545569 Eh
Thermal correction to Energy 0.579926 Eh
Thermal correction to Enthalpy 0.580870 Eh
Thermal correction to Gibbs Free Energy 0.475845 Eh
Sum of electronic and zero-point Energies -1730.046758 Eh
Sum of electronic and thermal Energies -1730.012401 Eh
Sum of electronic and thermal Enthalpies -1730.011457 Eh
Sum of electronic and thermal Free Energies -1730.116482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.9035 43.0888 20.5759 51.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6453 258.5218 -72.3486 153.0798 86.1961 152.5425

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