GENERAL INFO

Title: 17-TpBr_3Ag_CHCO2Et
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95558
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C13H7BBr9N6O2Ag
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent n-Hexane
Eps= 1.881900
Eps(inf)= 1.890350

JOB |

Energies

Energy Value Units
SCF Done: -1267.77759698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8287 -4.8953 -2.1279 5.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.2961 -250.5758 -326.7873 -25.0908 3.4207 -40.8309

JOB |

Energies

Energy Value Units
SCF Done: -1267.77759698 Eh
Zero-point correction 0.202699 Eh
Thermal correction to Energy 0.239862 Eh
Thermal correction to Enthalpy 0.240806 Eh
Thermal correction to Gibbs Free Energy 0.117943 Eh
Sum of electronic and zero-point Energies -1267.574898 Eh
Sum of electronic and thermal Energies -1267.537735 Eh
Sum of electronic and thermal Enthalpies -1267.536791 Eh
Sum of electronic and thermal Free Energies -1267.659654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8287 -4.8953 -2.1279 5.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.2962 -250.5760 -326.7874 -25.0908 3.4208 -40.8307

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