GENERAL INFO

Title: /Cationic_system TS34-+
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C42H39CuIN10O3S
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: 1 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: -3002.67947322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8839 -16.3326 -7.7019 18.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.9688 -308.7894 -259.6359 -7.5596 1.5093 -11.0691

JOB |

Energies

Energy Value Units
SCF Done: -3002.67947322 Eh
Zero-point correction 0.757258 Eh
Thermal correction to Energy 0.809053 Eh
Thermal correction to Enthalpy 0.809997 Eh
Thermal correction to Gibbs Free Energy 0.663890 Eh
Sum of electronic and zero-point Energies -3001.922215 Eh
Sum of electronic and thermal Energies -3001.870420 Eh
Sum of electronic and thermal Enthalpies -3001.869476 Eh
Sum of electronic and thermal Free Energies -3002.015584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8839 -16.3326 -7.7019 18.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.9689 -308.7895 -259.6359 -7.5596 1.5093 -11.0691

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