GENERAL INFO

Title: 14-Bis-C-TS_1-2-Ms
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116432
Program: Gaussian 16 ES64L-G16RevC.02
Author: Sciortino, Giuseppe
Formula: C57H66B2Br9Cu2N15
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: -26620.7152687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3517 7.7277 -4.0850 8.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-673.9096 -595.2511 -544.5524 -25.0743 27.8868 1.2260

JOB |

Energies

Energy Value Units
SCF Done: -26620.7152687 Eh
Zero-point correction 1.164093 Eh
Thermal correction to Energy 1.258394 Eh
Thermal correction to Enthalpy 1.259338 Eh
Thermal correction to Gibbs Free Energy 1.019655 Eh
Sum of electronic and zero-point Energies -26619.551175 Eh
Sum of electronic and thermal Energies -26619.456875 Eh
Sum of electronic and thermal Enthalpies -26619.455930 Eh
Sum of electronic and thermal Free Energies -26619.695613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3517 7.7277 -4.0850 8.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-673.9095 -595.2510 -544.5524 -25.0743 27.8868 1.2261

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