GENERAL INFO

Title: TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446476
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C34H42CuF9N2O
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: -4045.83408994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6595 6.3416 8.7947 15.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.2445 -312.0992 -208.2316 -8.0765 52.0364 16.5840

JOB |

Energies

Energy Value Units
SCF Done: -4045.83408994 Eh
Zero-point correction 0.708996 Eh
Thermal correction to Energy 0.758517 Eh
Thermal correction to Enthalpy 0.759461 Eh
Thermal correction to Gibbs Free Energy 0.622360 Eh
Sum of electronic and zero-point Energies -4045.125094 Eh
Sum of electronic and thermal Energies -4045.075573 Eh
Sum of electronic and thermal Enthalpies -4045.074629 Eh
Sum of electronic and thermal Free Energies -4045.211730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6595 6.3416 8.7947 15.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.2446 -312.0992 -208.2316 -8.0764 52.0364 16.5840

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