GENERAL INFO

Title: 42-TpBr_3Ag_C-Ph-CO2Et_CH4_Oxy_Int-I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95533
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C20H15BBr9N6O2Ag
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: -1539.41992062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3418 -7.2095 -1.4512 9.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.9616 -276.9438 -362.9623 -71.7616 64.1876 -61.4600

JOB |

Energies

Energy Value Units
SCF Done: -1539.41992062 Eh
Zero-point correction 0.331137 Eh
Thermal correction to Energy 0.377626 Eh
Thermal correction to Enthalpy 0.378570 Eh
Thermal correction to Gibbs Free Energy 0.233777 Eh
Sum of electronic and zero-point Energies -1539.088784 Eh
Sum of electronic and thermal Energies -1539.042295 Eh
Sum of electronic and thermal Enthalpies -1539.041351 Eh
Sum of electronic and thermal Free Energies -1539.186144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3418 -7.2095 -1.4512 9.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.9619 -276.9439 -362.9626 -71.7616 64.1874 -61.4600

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