GENERAL INFO

Title: 21-Bis-C-TS_1-2-Br3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116439
Program: Gaussian 16 ES64L-G16RevC.02
Author: Sciortino, Giuseppe
Formula: C30H27B2Br18Cu2N15
Calculation type: Geometry optimization TS
Method(s): B3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

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: -48710.7881428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9399 0.5725 12.2161 12.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-682.7338 -591.1416 -577.4492 0.6858 10.2008 2.6145

JOB |

Energies

Energy Value Units
SCF Done: -48710.7881428 Eh
Zero-point correction 0.581060 Eh
Thermal correction to Energy 0.660268 Eh
Thermal correction to Enthalpy 0.661212 Eh
Thermal correction to Gibbs Free Energy 0.444969 Eh
Sum of electronic and zero-point Energies -48710.207082 Eh
Sum of electronic and thermal Energies -48710.127875 Eh
Sum of electronic and thermal Enthalpies -48710.126931 Eh
Sum of electronic and thermal Free Energies -48710.343174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9399 0.5725 12.2161 12.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-682.7337 -591.1415 -577.4493 0.6858 10.2008 2.6146

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