GENERAL INFO

Title: 39-IPr-TS_4-5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116456
Program: Gaussian 16 ES64L-G16RevC.02
Author: Sciortino, Giuseppe
Formula: C71H76BBr3CuF18N11
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: -13087.6902204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.2019 4.8051 -0.9041 25.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-628.0412 -618.9684 -628.7318 17.0842 3.3977 2.8252

JOB |

Energies

Energy Value Units
SCF Done: -13087.6902204 Eh
Zero-point correction 1.393344 Eh
Thermal correction to Energy 1.499890 Eh
Thermal correction to Enthalpy 1.500834 Eh
Thermal correction to Gibbs Free Energy 1.241887 Eh
Sum of electronic and zero-point Energies -13086.296876 Eh
Sum of electronic and thermal Energies -13086.190331 Eh
Sum of electronic and thermal Enthalpies -13086.189386 Eh
Sum of electronic and thermal Free Energies -13086.448334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.2019 4.8051 -0.9041 25.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-628.0410 -618.9684 -628.7318 17.0841 3.3976 2.8252

Report data Creative Commons License
This HTML file Creative Commons License