GENERAL INFO

Title: TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446232
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C34H51CuN2O
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: -3152.26473978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8012 9.4306 5.6253 12.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6960 -274.2875 -186.6614 1.0370 38.5396 31.3404

JOB |

Energies

Energy Value Units
SCF Done: -3152.26473978 Eh
Zero-point correction 0.777159 Eh
Thermal correction to Energy 0.820769 Eh
Thermal correction to Enthalpy 0.821713 Eh
Thermal correction to Gibbs Free Energy 0.699245 Eh
Sum of electronic and zero-point Energies -3151.487580 Eh
Sum of electronic and thermal Energies -3151.443971 Eh
Sum of electronic and thermal Enthalpies -3151.443026 Eh
Sum of electronic and thermal Free Energies -3151.565495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8012 9.4306 5.6253 12.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6960 -274.2876 -186.6614 1.0370 38.5395 31.3405

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