GENERAL INFO

Title: TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446463
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C34H48CuF3N2O
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: -3450.12769709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8545 6.9840 6.5029 13.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.2259 -288.7078 -194.3249 1.3786 44.3302 27.6703

JOB |

Energies

Energy Value Units
SCF Done: -3450.12769709 Eh
Zero-point correction 0.754786 Eh
Thermal correction to Energy 0.800107 Eh
Thermal correction to Enthalpy 0.801051 Eh
Thermal correction to Gibbs Free Energy 0.673999 Eh
Sum of electronic and zero-point Energies -3449.372911 Eh
Sum of electronic and thermal Energies -3449.327590 Eh
Sum of electronic and thermal Enthalpies -3449.326646 Eh
Sum of electronic and thermal Free Energies -3449.453698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8545 6.9840 6.5029 13.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.2259 -288.7077 -194.3248 1.3785 44.3302 27.6703

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