GENERAL INFO

Title: I4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446262
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C31H46CuN3
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: -3014.43200522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5009 2.8214 5.1701 8.7722

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4765 -212.3179 -167.3403 -1.9882 37.9338 2.4006

JOB |

Energies

Energy Value Units
SCF Done: -3014.43200522 Eh
Zero-point correction 0.710002 Eh
Thermal correction to Energy 0.749546 Eh
Thermal correction to Enthalpy 0.750490 Eh
Thermal correction to Gibbs Free Energy 0.635361 Eh
Sum of electronic and zero-point Energies -3013.722003 Eh
Sum of electronic and thermal Energies -3013.682459 Eh
Sum of electronic and thermal Enthalpies -3013.681515 Eh
Sum of electronic and thermal Free Energies -3013.796644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5009 2.8214 5.1701 8.7722

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4765 -212.3179 -167.3404 -1.9882 37.9338 2.4006

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