GENERAL INFO

Title: 03-TrMt-TS_1-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116422
Program: Gaussian 16 ES64L-G16RevB.01
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
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -26368.7963760 Eh
Zero-point correction 1.004753 Eh
Thermal correction to Energy 1.091576 Eh
Thermal correction to Enthalpy 1.092520 Eh
Thermal correction to Gibbs Free Energy 0.861395 Eh
Sum of electronic and zero-point Energies -26367.791623 Eh
Sum of electronic and thermal Energies -26367.704800 Eh
Sum of electronic and thermal Enthalpies -26367.703856 Eh
Sum of electronic and thermal Free Energies -26367.934981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0191 0.3562 2.6087 2.8232

Quadrupole moment

XX YY ZZ XY XZ YZ
-629.9702 -561.0530 -519.3781 -11.2025 13.7126 16.9133

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