GENERAL INFO

Title: TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446189
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C34H46CuF4N3O3
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: -3753.98041162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2049 7.3191 7.9095 15.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.5747 -312.7460 -215.5715 1.7952 60.7138 -5.7867

JOB |

Energies

Energy Value Units
SCF Done: -3753.98041162 Eh
Zero-point correction 0.752224 Eh
Thermal correction to Energy 0.800965 Eh
Thermal correction to Enthalpy 0.801909 Eh
Thermal correction to Gibbs Free Energy 0.665982 Eh
Sum of electronic and zero-point Energies -3753.228187 Eh
Sum of electronic and thermal Energies -3753.179446 Eh
Sum of electronic and thermal Enthalpies -3753.178502 Eh
Sum of electronic and thermal Free Energies -3753.314429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2049 7.3191 7.9095 15.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.5748 -312.7458 -215.5716 1.7951 60.7139 -5.7867

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