GENERAL INFO

Title: /Cationic_system TS45-+-s
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C44H42CuN10O3S
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: -3069.30422104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2154 6.2221 4.2214 7.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.1075 -316.1967 -313.2937 8.2957 31.2706 -15.4329

JOB |

Energies

Energy Value Units
SCF Done: -3069.30422104 Eh
Zero-point correction 0.802448 Eh
Thermal correction to Energy 0.854009 Eh
Thermal correction to Enthalpy 0.854953 Eh
Thermal correction to Gibbs Free Energy 0.714691 Eh
Sum of electronic and zero-point Energies -3068.501773 Eh
Sum of electronic and thermal Energies -3068.450212 Eh
Sum of electronic and thermal Enthalpies -3068.449268 Eh
Sum of electronic and thermal Free Energies -3068.589530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2154 6.2221 4.2214 7.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.1075 -316.1967 -313.2936 8.2957 31.2706 -15.4329

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