GENERAL INFO

Title: 23-Bis-C-TS_2-3-Br3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116441
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: -48710.7907346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3392 -2.4775 4.6457 6.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-698.7313 -632.9495 -539.8639 3.2109 13.4352 -1.4191

JOB |

Energies

Energy Value Units
SCF Done: -48710.7907346 Eh
Zero-point correction 0.581506 Eh
Thermal correction to Energy 0.660661 Eh
Thermal correction to Enthalpy 0.661605 Eh
Thermal correction to Gibbs Free Energy 0.447046 Eh
Sum of electronic and zero-point Energies -48710.209228 Eh
Sum of electronic and thermal Energies -48710.130074 Eh
Sum of electronic and thermal Enthalpies -48710.129129 Eh
Sum of electronic and thermal Free Energies -48710.343689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3392 -2.4775 4.6457 6.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-698.7314 -632.9496 -539.8640 3.2109 13.4353 -1.4191

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