GENERAL INFO

Title: 06-TrMt-TS_3-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116425
Program: Gaussian 16 ES64L-G16RevC.02
Author: Sciortino, Giuseppe
Formula: C52H55B2Br9Cu2N14
Calculation type: Single point Structure
Method(s): B3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -26368.8064909 Eh
Zero-point correction 1.007375 Eh
Thermal correction to Energy 1.092727 Eh
Thermal correction to Enthalpy 1.093672 Eh
Thermal correction to Gibbs Free Energy 0.874377 Eh
Sum of electronic and zero-point Energies -26367.799116 Eh
Sum of electronic and thermal Energies -26367.713763 Eh
Sum of electronic and thermal Enthalpies -26367.712819 Eh
Sum of electronic and thermal Free Energies -26367.932114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4811 1.8536 8.7033 10.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-618.6455 -543.6748 -553.9429 -25.2364 18.9035 -0.1188

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