GENERAL INFO

Title: 18-TpF27Ag_CHCO2Et
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95557
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C31H7BF27N6O2Ag
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: -4530.76821627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8521 -6.4726 -1.0334 6.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-372.3867 -367.9887 -411.2527 -38.5825 14.9789 -52.5174

JOB |

Energies

Energy Value Units
SCF Done: -4530.76821627 Eh
Zero-point correction 0.388318 Eh
Thermal correction to Energy 0.449987 Eh
Thermal correction to Enthalpy 0.450932 Eh
Thermal correction to Gibbs Free Energy 0.286632 Eh
Sum of electronic and zero-point Energies -4530.379898 Eh
Sum of electronic and thermal Energies -4530.318229 Eh
Sum of electronic and thermal Enthalpies -4530.317285 Eh
Sum of electronic and thermal Free Energies -4530.481585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8521 -6.4725 -1.0334 6.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-372.3870 -367.9888 -411.2529 -38.5826 14.9789 -52.5173

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