GENERAL INFO

Title: 16-Bis-C-TS_2-3-Ms
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116434
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: -26620.7244248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4971 9.2719 -1.8856 10.9427

Quadrupole moment

XX YY ZZ XY XZ YZ
-690.0520 -576.1053 -563.9918 -25.8755 8.7772 -36.7713

JOB |

Energies

Energy Value Units
SCF Done: -26620.7244248 Eh
Zero-point correction 1.164193 Eh
Thermal correction to Energy 1.258704 Eh
Thermal correction to Enthalpy 1.259648 Eh
Thermal correction to Gibbs Free Energy 1.018759 Eh
Sum of electronic and zero-point Energies -26619.560232 Eh
Sum of electronic and thermal Energies -26619.465721 Eh
Sum of electronic and thermal Enthalpies -26619.464777 Eh
Sum of electronic and thermal Free Energies -26619.705666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4971 9.2719 -1.8856 10.9427

Quadrupole moment

XX YY ZZ XY XZ YZ
-690.0518 -576.1052 -563.9917 -25.8756 8.7773 -36.7713

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