GENERAL INFO

Title: I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446297
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C34H50CuF2N3O
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: -3406.27682458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5447 4.1023 1.0798 12.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1773 -249.1095 -234.5977 7.7552 43.5621 6.4307

JOB |

Energies

Energy Value Units
SCF Done: -3406.27682458 Eh
Zero-point correction 0.786849 Eh
Thermal correction to Energy 0.832470 Eh
Thermal correction to Enthalpy 0.833414 Eh
Thermal correction to Gibbs Free Energy 0.706154 Eh
Sum of electronic and zero-point Energies -3405.489976 Eh
Sum of electronic and thermal Energies -3405.444354 Eh
Sum of electronic and thermal Enthalpies -3405.443410 Eh
Sum of electronic and thermal Free Energies -3405.570671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5447 4.1023 1.0798 12.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1773 -249.1096 -234.5977 7.7552 43.5621 6.4307

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