GENERAL INFO

Title: 21-TpBrCF3_2Ag_C-Ph-CO2Et
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95554
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C25H11BBr3F18N6O2Ag
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: -3445.67411274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5974 -8.5778 -1.2518 10.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.4922 -317.1707 -387.8848 -60.2202 41.5707 -77.4510

JOB |

Energies

Energy Value Units
SCF Done: -3445.67411274 Eh
Zero-point correction 0.374593 Eh
Thermal correction to Energy 0.428897 Eh
Thermal correction to Enthalpy 0.429842 Eh
Thermal correction to Gibbs Free Energy 0.273427 Eh
Sum of electronic and zero-point Energies -3445.299520 Eh
Sum of electronic and thermal Energies -3445.245215 Eh
Sum of electronic and thermal Enthalpies -3445.244271 Eh
Sum of electronic and thermal Free Energies -3445.400686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5974 -8.5778 -1.2518 10.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.4922 -317.1707 -387.8855 -60.2203 41.5706 -77.4509

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