GENERAL INFO

Title: 52-TpBr_3Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Ethoxy_Int-I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95523
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C21H11BBr9F6N6O2Ag
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -2174.15944640 Eh
Zero-point correction 0.312771 Eh
Thermal correction to Energy 0.364437 Eh
Thermal correction to Enthalpy 0.365381 Eh
Thermal correction to Gibbs Free Energy 0.208250 Eh
Sum of electronic and zero-point Energies -2173.846675 Eh
Sum of electronic and thermal Energies -2173.795010 Eh
Sum of electronic and thermal Enthalpies -2173.794066 Eh
Sum of electronic and thermal Free Energies -2173.951197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2265 -1.6540 -1.0723 7.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.6527 -364.9955 -360.6736 -2.0233 -21.5279 -4.4316

Report data Creative Commons License
This HTML file Creative Commons License