GENERAL INFO

Title: /Cationic_system i4-+t-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C36H34CuN10O3S
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -2759.62576613 Eh
Zero-point correction 0.665170 Eh
Thermal correction to Energy 0.710127 Eh
Thermal correction to Enthalpy 0.711071 Eh
Thermal correction to Gibbs Free Energy 0.580925 Eh
Sum of electronic and zero-point Energies -2758.960596 Eh
Sum of electronic and thermal Energies -2758.915639 Eh
Sum of electronic and thermal Enthalpies -2758.914695 Eh
Sum of electronic and thermal Free Energies -2759.044841 Eh

Spin

S^2

S**2 before annihilation = 2.0100

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6878 -14.0556 -1.1831 14.1220

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.4463 -247.6768 -228.9721 -24.4583 49.0739 -17.2998

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