GENERAL INFO

Title: TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446254
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C34H47CuF4N2O
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: -3549.39128039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0829 9.7046 9.2024 17.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6300 -294.6359 -182.7096 -17.0885 47.7409 19.7593

JOB |

Energies

Energy Value Units
SCF Done: -3549.39128039 Eh
Zero-point correction 0.747837 Eh
Thermal correction to Energy 0.794516 Eh
Thermal correction to Enthalpy 0.795460 Eh
Thermal correction to Gibbs Free Energy 0.664217 Eh
Sum of electronic and zero-point Energies -3548.643443 Eh
Sum of electronic and thermal Energies -3548.596765 Eh
Sum of electronic and thermal Enthalpies -3548.595820 Eh
Sum of electronic and thermal Free Energies -3548.727063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0829 9.7046 9.2024 17.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6300 -294.6360 -182.7097 -17.0885 47.7409 19.7594

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