GENERAL INFO

Title: 36-TS12_1Ph_proAz-C2-ROT-TS-bk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65940
Program: Gaussian 16 ES64L-G16RevB.01
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 (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: -2271.86089048 Eh

Spin

S^2

S**2 before annihilation = 2.0096

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8482 0.8253 5.4191 7.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.4572 -359.6356 -392.4872 1.6722 -2.3200 -0.0901

JOB |

Energies

Energy Value Units
SCF Done: -2271.86089048 Eh
Zero-point correction 0.384855 Eh
Thermal correction to Energy 0.435241 Eh
Thermal correction to Enthalpy 0.436186 Eh
Thermal correction to Gibbs Free Energy 0.286778 Eh
Sum of electronic and zero-point Energies -2271.476036 Eh
Sum of electronic and thermal Energies -2271.425649 Eh
Sum of electronic and thermal Enthalpies -2271.424705 Eh
Sum of electronic and thermal Free Energies -2271.574112 Eh

Spin

S^2

S**2 before annihilation = 2.0096

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8482 0.8253 5.4191 7.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.4573 -359.6357 -392.4873 1.6723 -2.3200 -0.0901

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