GENERAL INFO

Title: I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446395
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C35H53CuN2O2
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
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3266.91094664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2237 5.5740 0.5864 9.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0845 -249.6532 -247.0580 5.8193 26.0596 10.2447

JOB |

Energies

Energy Value Units
SCF Done: -3266.91094664 Eh
Zero-point correction 0.815750 Eh
Thermal correction to Energy 0.861093 Eh
Thermal correction to Enthalpy 0.862038 Eh
Thermal correction to Gibbs Free Energy 0.735623 Eh
Sum of electronic and zero-point Energies -3266.095197 Eh
Sum of electronic and thermal Energies -3266.049853 Eh
Sum of electronic and thermal Enthalpies -3266.048909 Eh
Sum of electronic and thermal Free Energies -3266.175323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2237 5.5739 0.5864 9.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0844 -249.6532 -247.0580 5.8192 26.0596 10.2447

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