GENERAL INFO

Title: 25-TpBr_3Ag_C-Ph-CO2Et
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95550
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C19H11BBr9N6O2Ag
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: -1498.88730986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1724 -7.5159 -0.0330 9.7256

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7110 -272.5683 -324.0808 -66.1164 76.5425 -73.0057

JOB |

Energies

Energy Value Units
SCF Done: -1498.88730986 Eh
Zero-point correction 0.284818 Eh
Thermal correction to Energy 0.326777 Eh
Thermal correction to Enthalpy 0.327721 Eh
Thermal correction to Gibbs Free Energy 0.194056 Eh
Sum of electronic and zero-point Energies -1498.602491 Eh
Sum of electronic and thermal Energies -1498.560533 Eh
Sum of electronic and thermal Enthalpies -1498.559589 Eh
Sum of electronic and thermal Free Energies -1498.693254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1724 -7.5159 -0.0330 9.7256

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7111 -272.5684 -324.0811 -66.1164 76.5423 -73.0058

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