GENERAL INFO

Title: 04-TS12_1Ph_proAz-TS-F-fw
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65972
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: -2271.88877135 Eh

Spin

S^2

S**2 before annihilation = 2.0233

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8586 -0.5422 3.5165 6.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.0966 -358.8402 -383.0687 8.2966 -0.3197 2.9594

JOB |

Energies

Energy Value Units
SCF Done: -2271.88877135 Eh
Zero-point correction 0.385894 Eh
Thermal correction to Energy 0.435166 Eh
Thermal correction to Enthalpy 0.436110 Eh
Thermal correction to Gibbs Free Energy 0.290967 Eh
Sum of electronic and zero-point Energies -2271.502878 Eh
Sum of electronic and thermal Energies -2271.453605 Eh
Sum of electronic and thermal Enthalpies -2271.452661 Eh
Sum of electronic and thermal Free Energies -2271.597804 Eh

Spin

S^2

S**2 before annihilation = 2.0233

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8586 -0.5422 3.5165 6.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.0966 -358.8402 -383.0687 8.2966 -0.3197 2.9594

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