GENERAL INFO

Title: /Cl_system TS56-Cl-s-N
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42527
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: -3529.74128486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6974 -11.4574 -2.5348 13.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.9646 -393.8668 -287.0055 -51.7889 29.8428 -13.4940

JOB |

Energies

Energy Value Units
SCF Done: -3529.74128486 Eh
Zero-point correction 0.803319 Eh
Thermal correction to Energy 0.857331 Eh
Thermal correction to Enthalpy 0.858275 Eh
Thermal correction to Gibbs Free Energy 0.709808 Eh
Sum of electronic and zero-point Energies -3528.937966 Eh
Sum of electronic and thermal Energies -3528.883954 Eh
Sum of electronic and thermal Enthalpies -3528.883010 Eh
Sum of electronic and thermal Free Energies -3529.031477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6974 -11.4574 -2.5348 13.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.9645 -393.8669 -287.0054 -51.7889 29.8428 -13.4940

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