GENERAL INFO

Title: 38-TS12_1Ph_proAz-C2-ROT-TS-fw
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65938
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: -2271.88504941 Eh

Spin

S^2

S**2 before annihilation = 2.0328

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0461 -0.0554 4.1157 5.7717

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.2371 -364.3504 -379.7864 -0.2417 5.7236 1.6981

JOB |

Energies

Energy Value Units
SCF Done: -2271.88504941 Eh
Zero-point correction 0.386085 Eh
Thermal correction to Energy 0.435425 Eh
Thermal correction to Enthalpy 0.436369 Eh
Thermal correction to Gibbs Free Energy 0.290554 Eh
Sum of electronic and zero-point Energies -2271.498964 Eh
Sum of electronic and thermal Energies -2271.449624 Eh
Sum of electronic and thermal Enthalpies -2271.448680 Eh
Sum of electronic and thermal Free Energies -2271.594496 Eh

Spin

S^2

S**2 before annihilation = 2.0328

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0461 -0.0554 4.1157 5.7717

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.2371 -364.3504 -379.7864 -0.2417 5.7236 1.6981

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