GENERAL INFO

Title: 37-TS12_1Ph_proAz-C2-ROT-TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65939
Program: Gaussian 16 ES64L-G16RevB.01
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 (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: -2271.85377162 Eh

Spin

S^2

S**2 before annihilation = 2.0297

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3748 -2.3663 2.6573 4.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.0100 -352.0365 -381.6233 -2.4273 6.2393 7.3892

JOB |

Energies

Energy Value Units
SCF Done: -2271.85377162 Eh
Zero-point correction 0.383846 Eh
Thermal correction to Energy 0.433457 Eh
Thermal correction to Enthalpy 0.434401 Eh
Thermal correction to Gibbs Free Energy 0.287463 Eh
Sum of electronic and zero-point Energies -2271.469925 Eh
Sum of electronic and thermal Energies -2271.420315 Eh
Sum of electronic and thermal Enthalpies -2271.419370 Eh
Sum of electronic and thermal Free Energies -2271.566309 Eh

Spin

S^2

S**2 before annihilation = 2.0297

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3748 -2.3664 2.6573 4.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.0100 -352.0364 -381.6232 -2.4273 6.2393 7.3892

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