GENERAL INFO

Title: 45-TpBrCF3_2Ag_C-Ph-CO2Et_CH4_Ethoxy_TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95530
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C26H15BBr3F18N6O2Ag
Calculation type: Geometry optimization Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

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: -3486.17807205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9967 0.5722 0.8913 9.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.0886 -344.6175 -360.5318 4.8144 1.7787 -7.5685

JOB |

Energies

Energy Value Units
SCF Done: -3486.17807205 Eh
Zero-point correction 0.420720 Eh
Thermal correction to Energy 0.476875 Eh
Thermal correction to Enthalpy 0.477819 Eh
Thermal correction to Gibbs Free Energy 0.320014 Eh
Sum of electronic and zero-point Energies -3485.757352 Eh
Sum of electronic and thermal Energies -3485.701197 Eh
Sum of electronic and thermal Enthalpies -3485.700253 Eh
Sum of electronic and thermal Free Energies -3485.858058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9967 0.5722 0.8913 9.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.0885 -344.6171 -360.5315 4.8143 1.7786 -7.5685

Report data Creative Commons License
This HTML file Creative Commons License