GENERAL INFO

Title: TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446332
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C35H50CuN3O
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: -3244.54393008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1346 6.2118 5.7877 10.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4049 -275.2854 -208.1675 16.6782 57.6079 -4.3987

JOB |

Energies

Energy Value Units
SCF Done: -3244.54393008 Eh
Zero-point correction 0.777544 Eh
Thermal correction to Energy 0.822357 Eh
Thermal correction to Enthalpy 0.823302 Eh
Thermal correction to Gibbs Free Energy 0.698659 Eh
Sum of electronic and zero-point Energies -3243.766386 Eh
Sum of electronic and thermal Energies -3243.721573 Eh
Sum of electronic and thermal Enthalpies -3243.720629 Eh
Sum of electronic and thermal Free Energies -3243.845271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1346 6.2118 5.7877 10.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4049 -275.2854 -208.1671 16.6782 57.6078 -4.3986

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