GENERAL INFO

Title: 21-TS12_4Ph_proAz-Int-1_ScNC_2e6_bis-TS-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65955
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C26H16BBr9CuN7O2S
Calculation type: Geometry optimization Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2271.85863980 Eh

Spin

S^2

S**2 before annihilation = 2.0107

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4783 0.8844 5.0541 7.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.1707 -374.7287 -380.4426 5.2675 2.6128 -3.4256

JOB |

Energies

Energy Value Units
SCF Done: -2271.85863980 Eh
Zero-point correction 0.384921 Eh
Thermal correction to Energy 0.434464 Eh
Thermal correction to Enthalpy 0.435408 Eh
Thermal correction to Gibbs Free Energy 0.289134 Eh
Sum of electronic and zero-point Energies -2271.473719 Eh
Sum of electronic and thermal Energies -2271.424176 Eh
Sum of electronic and thermal Enthalpies -2271.423232 Eh
Sum of electronic and thermal Free Energies -2271.569506 Eh

Spin

S^2

S**2 before annihilation = 2.0107

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4784 0.8844 5.0541 7.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.1707 -374.7288 -380.4427 5.2675 2.6127 -3.4256

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