GENERAL INFO

Title: /NLE Cu1_homocoupled
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C42H44CuN4O4
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: -2343.11154188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.3671 23.5449 48.4888 56.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6080 -136.2835 236.5328 85.0724 176.7571 237.6518

JOB |

Energies

Energy Value Units
SCF Done: -2343.11154188 Eh
Zero-point correction 0.790601 Eh
Thermal correction to Energy 0.836562 Eh
Thermal correction to Enthalpy 0.837506 Eh
Thermal correction to Gibbs Free Energy 0.708634 Eh
Sum of electronic and zero-point Energies -2342.320941 Eh
Sum of electronic and thermal Energies -2342.274980 Eh
Sum of electronic and thermal Enthalpies -2342.274035 Eh
Sum of electronic and thermal Free Energies -2342.402908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.3671 23.5449 48.4888 56.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6079 -136.2834 236.5328 85.0725 176.7572 237.6518

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