GENERAL INFO

Title: /Cl_system TS45-Cl-s-c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C44H42ClCuN10O3S
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -3529.66943279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.7010 -1.9603 -3.6667 17.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.6195 -362.0300 -288.2288 -26.0199 6.6431 -41.3920

JOB |

Energies

Energy Value Units
SCF Done: -3529.66943279 Eh
Zero-point correction 0.800996 Eh
Thermal correction to Energy 0.855678 Eh
Thermal correction to Enthalpy 0.856622 Eh
Thermal correction to Gibbs Free Energy 0.706000 Eh
Sum of electronic and zero-point Energies -3528.868437 Eh
Sum of electronic and thermal Energies -3528.813755 Eh
Sum of electronic and thermal Enthalpies -3528.812811 Eh
Sum of electronic and thermal Free Energies -3528.963432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.7010 -1.9603 -3.6667 17.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.6194 -362.0299 -288.2288 -26.0198 6.6430 -41.3921

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