GENERAL INFO

Title: TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446442
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C35H49CuF4N2O2
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: -3663.95535215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5038 9.9283 9.2826 16.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.4103 -300.6877 -199.7040 -11.9545 45.4656 10.6620

JOB |

Energies

Energy Value Units
SCF Done: -3663.95535215 Eh
Zero-point correction 0.781648 Eh
Thermal correction to Energy 0.830361 Eh
Thermal correction to Enthalpy 0.831305 Eh
Thermal correction to Gibbs Free Energy 0.696549 Eh
Sum of electronic and zero-point Energies -3663.173704 Eh
Sum of electronic and thermal Energies -3663.124991 Eh
Sum of electronic and thermal Enthalpies -3663.124047 Eh
Sum of electronic and thermal Free Energies -3663.258803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5038 9.9283 9.2826 16.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.4102 -300.6875 -199.7039 -11.9546 45.4656 10.6620

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