GENERAL INFO

Title: /Cl_system TS45-Cl-t-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42528
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 3

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: -3529.68868397 Eh

Spin

S^2

S**2 before annihilation = 2.0275

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.4503 -0.8931 0.8977 15.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-385.4693 -377.1419 -293.4879 16.8825 60.9923 -23.4320

JOB |

Energies

Energy Value Units
SCF Done: -3529.68868397 Eh
Zero-point correction 0.800845 Eh
Thermal correction to Energy 0.855565 Eh
Thermal correction to Enthalpy 0.856509 Eh
Thermal correction to Gibbs Free Energy 0.704863 Eh
Sum of electronic and zero-point Energies -3528.887839 Eh
Sum of electronic and thermal Energies -3528.833119 Eh
Sum of electronic and thermal Enthalpies -3528.832175 Eh
Sum of electronic and thermal Free Energies -3528.983821 Eh

Spin

S^2

S**2 before annihilation = 2.0275

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.4503 -0.8931 0.8977 15.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-385.4692 -377.1419 -293.4879 16.8825 60.9923 -23.4320

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