GENERAL INFO

Title: /Cationic_system i5-+-t
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C44H42CuN10O3S
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 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: -3069.35074909 Eh

Spin

S^2

S**2 before annihilation = 2.0340

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7156 -0.6474 -2.2943 5.2839

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.2972 -291.7072 -281.3324 -1.9455 38.8431 -17.8270

JOB |

Energies

Energy Value Units
SCF Done: -3069.35074909 Eh
Zero-point correction 0.804103 Eh
Thermal correction to Energy 0.855774 Eh
Thermal correction to Enthalpy 0.856718 Eh
Thermal correction to Gibbs Free Energy 0.713898 Eh
Sum of electronic and zero-point Energies -3068.546647 Eh
Sum of electronic and thermal Energies -3068.494975 Eh
Sum of electronic and thermal Enthalpies -3068.494031 Eh
Sum of electronic and thermal Free Energies -3068.636852 Eh

Spin

S^2

S**2 before annihilation = 2.0340

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7156 -0.6474 -2.2943 5.2839

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.2972 -291.7072 -281.3324 -1.9455 38.8431 -17.8270

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