GENERAL INFO

Title: TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446164
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C39H58BCuFN3O2
Calculation type: Geometry optimization TS
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: -3601.88841105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1729 -1.2945 7.0929 11.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.4172 -317.3067 -214.9375 8.5097 63.9339 5.1273

JOB |

Energies

Energy Value Units
SCF Done: -3601.88841105 Eh
Zero-point correction 0.911604 Eh
Thermal correction to Energy 0.961411 Eh
Thermal correction to Enthalpy 0.962355 Eh
Thermal correction to Gibbs Free Energy 0.826694 Eh
Sum of electronic and zero-point Energies -3600.976807 Eh
Sum of electronic and thermal Energies -3600.927000 Eh
Sum of electronic and thermal Enthalpies -3600.926056 Eh
Sum of electronic and thermal Free Energies -3601.061717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1729 -1.2945 7.0929 11.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.4174 -317.3066 -214.9374 8.5099 63.9339 5.1275

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