GENERAL INFO

Title: 37-IPr-TS_3-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116454
Program: Gaussian 16 ES64L-G16RevC.02
Author: Sciortino, Giuseppe
Formula: C71H76BBr3CuF18N11
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: -13087.6925562 Eh
Zero-point correction 1.393000 Eh
Thermal correction to Energy 1.499564 Eh
Thermal correction to Enthalpy 1.500508 Eh
Thermal correction to Gibbs Free Energy 1.241639 Eh
Sum of electronic and zero-point Energies -13086.299556 Eh
Sum of electronic and thermal Energies -13086.192992 Eh
Sum of electronic and thermal Enthalpies -13086.192048 Eh
Sum of electronic and thermal Free Energies -13086.450917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0664 -12.8081 5.4961 15.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-612.7617 -622.5277 -614.7889 24.7936 11.0661 3.9812

Report data Creative Commons License
This HTML file Creative Commons License