GENERAL INFO

Title: 22-TS12_4Ph_proAz-Int-1_ScNC_2e6_bis-TS-3_fw
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65954
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C26H16BBr9CuN7O2S
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
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2271.90861438 Eh

Spin

S^2

S**2 before annihilation = 2.0334

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8746 -0.0213 4.9907 6.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.1958 -370.4841 -379.7917 0.5820 4.8840 -3.5942

JOB |

Energies

Energy Value Units
SCF Done: -2271.90861438 Eh
Zero-point correction 0.387798 Eh
Thermal correction to Energy 0.436654 Eh
Thermal correction to Enthalpy 0.437598 Eh
Thermal correction to Gibbs Free Energy 0.293770 Eh
Sum of electronic and zero-point Energies -2271.520817 Eh
Sum of electronic and thermal Energies -2271.471961 Eh
Sum of electronic and thermal Enthalpies -2271.471017 Eh
Sum of electronic and thermal Free Energies -2271.614844 Eh

Spin

S^2

S**2 before annihilation = 2.0334

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8746 -0.0213 4.9907 6.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.1958 -370.4841 -379.7917 0.5820 4.8840 -3.5942

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