GENERAL INFO

Title: /Cationic_system i5-+-s
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C44H42CuN10O3S
Calculation type: Geometry optimization Minimum
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: -3069.36815786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7881 -1.3991 -0.4557 8.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.5258 -301.6990 -258.4915 4.0724 39.1072 -21.7059

JOB |

Energies

Energy Value Units
SCF Done: -3069.36815786 Eh
Zero-point correction 0.804832 Eh
Thermal correction to Energy 0.856931 Eh
Thermal correction to Enthalpy 0.857876 Eh
Thermal correction to Gibbs Free Energy 0.714151 Eh
Sum of electronic and zero-point Energies -3068.563326 Eh
Sum of electronic and thermal Energies -3068.511226 Eh
Sum of electronic and thermal Enthalpies -3068.510282 Eh
Sum of electronic and thermal Free Energies -3068.654007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7881 -1.3991 -0.4557 8.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.5258 -301.6989 -258.4914 4.0724 39.1072 -21.7059

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