GENERAL INFO

Title: /Cl_system i4-Cl-t
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C36H34ClCuN10O3S
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: 0 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: -3220.01997259 Eh

Spin

S^2

S**2 before annihilation = 2.0089

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4873 -4.3217 -3.0351 14.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.3012 -303.1445 -274.4358 5.4829 -12.7034 -28.1455

JOB |

Energies

Energy Value Units
SCF Done: -3220.01997259 Eh
Zero-point correction 0.666069 Eh
Thermal correction to Energy 0.713246 Eh
Thermal correction to Enthalpy 0.714191 Eh
Thermal correction to Gibbs Free Energy 0.578554 Eh
Sum of electronic and zero-point Energies -3219.353903 Eh
Sum of electronic and thermal Energies -3219.306726 Eh
Sum of electronic and thermal Enthalpies -3219.305782 Eh
Sum of electronic and thermal Free Energies -3219.441418 Eh

Spin

S^2

S**2 before annihilation = 2.0089

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4873 -4.3217 -3.0351 14.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.3012 -303.1445 -274.4358 5.4829 -12.7034 -28.1455

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