GENERAL INFO

Title: TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446377
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C35H46CuF4N3O
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3641.67081212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1424 7.1917 7.7033 16.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.5757 -305.9748 -210.7476 1.8061 63.8618 -7.0244

JOB |

Energies

Energy Value Units
SCF Done: -3641.67081212 Eh
Zero-point correction 0.747821 Eh
Thermal correction to Energy 0.795855 Eh
Thermal correction to Enthalpy 0.796799 Eh
Thermal correction to Gibbs Free Energy 0.662094 Eh
Sum of electronic and zero-point Energies -3640.922991 Eh
Sum of electronic and thermal Energies -3640.874958 Eh
Sum of electronic and thermal Enthalpies -3640.874013 Eh
Sum of electronic and thermal Free Energies -3641.008718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1424 7.1917 7.7033 16.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.5758 -305.9749 -210.7476 1.8061 63.8618 -7.0245

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