GENERAL INFO

Title: /Cationic_system i1-+-s
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C37H35CuN9O
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: -2195.08417358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8641 -10.4199 -6.0079 16.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.3064 -210.8649 -202.5622 -16.6938 -31.5927 -19.7021

JOB |

Energies

Energy Value Units
SCF Done: -2195.08417358 Eh
Zero-point correction 0.668487 Eh
Thermal correction to Energy 0.710000 Eh
Thermal correction to Enthalpy 0.710944 Eh
Thermal correction to Gibbs Free Energy 0.589549 Eh
Sum of electronic and zero-point Energies -2194.415686 Eh
Sum of electronic and thermal Energies -2194.374174 Eh
Sum of electronic and thermal Enthalpies -2194.373230 Eh
Sum of electronic and thermal Free Energies -2194.494624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8641 -10.4199 -6.0079 16.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.3062 -210.8646 -202.5619 -16.6939 -31.5927 -19.7021

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