GENERAL INFO

Title: TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446506
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C34H44CuF7N2O
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: -3847.25340694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2632 7.2737 10.4162 17.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.0570 -310.6040 -188.1298 -13.7753 50.7862 14.5992

JOB |

Energies

Energy Value Units
SCF Done: -3847.25340694 Eh
Zero-point correction 0.725629 Eh
Thermal correction to Energy 0.773969 Eh
Thermal correction to Enthalpy 0.774913 Eh
Thermal correction to Gibbs Free Energy 0.639872 Eh
Sum of electronic and zero-point Energies -3846.527778 Eh
Sum of electronic and thermal Energies -3846.479438 Eh
Sum of electronic and thermal Enthalpies -3846.478493 Eh
Sum of electronic and thermal Free Energies -3846.613535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2632 7.2737 10.4163 17.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.0570 -310.6039 -188.1296 -13.7754 50.7862 14.5991

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