GENERAL INFO

Title: 19-TpF27Ag_CHCO2Et
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95556
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: -4530.76824975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1546 -6.2197 2.5567 6.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-403.7978 -368.7593 -337.5244 -22.2595 -6.2106 -69.0529

JOB |

Energies

Energy Value Units
SCF Done: -4530.76824975 Eh
Zero-point correction 0.388106 Eh
Thermal correction to Energy 0.449903 Eh
Thermal correction to Enthalpy 0.450848 Eh
Thermal correction to Gibbs Free Energy 0.285373 Eh
Sum of electronic and zero-point Energies -4530.380144 Eh
Sum of electronic and thermal Energies -4530.318346 Eh
Sum of electronic and thermal Enthalpies -4530.317402 Eh
Sum of electronic and thermal Free Energies -4530.482877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1546 -6.2197 2.5567 6.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-403.7983 -368.7593 -337.5242 -22.2594 -6.2105 -69.0525

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