GENERAL INFO

Title: /Cationic_system i4-+-oss
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C36H34CuN10O3S
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 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: -2759.62091533 Eh

Spin

S^2

S**2 before annihilation = 1.0075

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1552 -14.2098 -1.0670 14.2965

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.2021 -247.5460 -228.9200 -24.5126 49.7089 -17.1216

JOB |

Energies

Energy Value Units
SCF Done: -2759.62091532 Eh
Zero-point correction 0.665242 Eh
Thermal correction to Energy 0.710146 Eh
Thermal correction to Enthalpy 0.711090 Eh
Thermal correction to Gibbs Free Energy 0.582253 Eh
Sum of electronic and zero-point Energies -2758.955673 Eh
Sum of electronic and thermal Energies -2758.910769 Eh
Sum of electronic and thermal Enthalpies -2758.909825 Eh
Sum of electronic and thermal Free Energies -2759.038662 Eh

Spin

S^2

S**2 before annihilation = 1.0075

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1552 -14.2098 -1.0670 14.2965

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.2021 -247.5460 -228.9200 -24.5126 49.7089 -17.1216

Report data Creative Commons License
This HTML file Creative Commons License