GENERAL INFO

Title: 02-TS12_1Ph_proAz-TS-F-bk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65974
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: -2271.86024937 Eh

Spin

S^2

S**2 before annihilation = 2.0094

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1928 1.3090 3.9081 8.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.6687 -366.8709 -383.9573 11.7524 -4.6322 -1.4384

JOB |

Energies

Energy Value Units
SCF Done: -2271.86024937 Eh
Zero-point correction 0.384126 Eh
Thermal correction to Energy 0.434649 Eh
Thermal correction to Enthalpy 0.435594 Eh
Thermal correction to Gibbs Free Energy 0.286658 Eh
Sum of electronic and zero-point Energies -2271.476124 Eh
Sum of electronic and thermal Energies -2271.425600 Eh
Sum of electronic and thermal Enthalpies -2271.424656 Eh
Sum of electronic and thermal Free Energies -2271.573591 Eh

Spin

S^2

S**2 before annihilation = 2.0094

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1928 1.3090 3.9081 8.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.6687 -366.8709 -383.9573 11.7524 -4.6322 -1.4384

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