GENERAL INFO

Title: I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446474
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C34H42CuF9N2O
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: -4045.92127435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3701 2.4525 0.8090 9.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.9702 -272.7885 -288.1784 1.9355 43.1964 11.9193

JOB |

Energies

Energy Value Units
SCF Done: -4045.92127435 Eh
Zero-point correction 0.712867 Eh
Thermal correction to Energy 0.762157 Eh
Thermal correction to Enthalpy 0.763101 Eh
Thermal correction to Gibbs Free Energy 0.626596 Eh
Sum of electronic and zero-point Energies -4045.208408 Eh
Sum of electronic and thermal Energies -4045.159118 Eh
Sum of electronic and thermal Enthalpies -4045.158174 Eh
Sum of electronic and thermal Free Energies -4045.294679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3701 2.4525 0.8090 9.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.9702 -272.7885 -288.1783 1.9355 43.1965 11.9193

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