GENERAL INFO

Title: /Cl_system TS45-Cl-oss-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C44H42ClCuN10O3S
Calculation type: Geometry optimization TS
Method(s): UB3LYP - 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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -3529.68464583 Eh

Spin

S^2

S**2 before annihilation = 0.9955

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.4788 -0.9995 2.4256 16.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-408.1423 -374.8300 -299.3604 29.3117 69.7815 -26.9130

JOB |

Energies

Energy Value Units
SCF Done: -3529.68464583 Eh
Zero-point correction 0.801087 Eh
Thermal correction to Energy 0.855823 Eh
Thermal correction to Enthalpy 0.856768 Eh
Thermal correction to Gibbs Free Energy 0.706438 Eh
Sum of electronic and zero-point Energies -3528.883559 Eh
Sum of electronic and thermal Energies -3528.828822 Eh
Sum of electronic and thermal Enthalpies -3528.827878 Eh
Sum of electronic and thermal Free Energies -3528.978208 Eh

Spin

S^2

S**2 before annihilation = 0.9955

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.4788 -0.9995 2.4256 16.6863

Quadrupole moment

XX YY ZZ XY XZ YZ
-408.1422 -374.8300 -299.3603 29.3116 69.7815 -26.9130

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