GENERAL INFO

Title: /NLE RRS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C63H66Cu2N6O6
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: 2 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: -3612.72365510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
35.7287 98.4509 119.6562 159.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2962 632.0028 1241.3697 372.3999 507.5817 1207.9547

JOB |

Energies

Energy Value Units
SCF Done: -3612.72365510 Eh
Zero-point correction 1.189029 Eh
Thermal correction to Energy 1.258933 Eh
Thermal correction to Enthalpy 1.259877 Eh
Thermal correction to Gibbs Free Energy 1.078936 Eh
Sum of electronic and zero-point Energies -3611.534626 Eh
Sum of electronic and thermal Energies -3611.464722 Eh
Sum of electronic and thermal Enthalpies -3611.463778 Eh
Sum of electronic and thermal Free Energies -3611.644719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
35.7287 98.4509 119.6563 159.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2964 632.0031 1241.3702 372.3995 507.5813 1207.9552

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