GENERAL INFO

Title: 24-TpF27Ag_C-Ph-CO2Et
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95551
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C37H11BF27N6O2Ag
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: -4761.87262563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6757 -8.5136 1.4858 10.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.4151 -393.1304 -407.4119 -57.8921 87.1646 -94.1632

JOB |

Energies

Energy Value Units
SCF Done: -4761.87262562 Eh
Zero-point correction 0.470805 Eh
Thermal correction to Energy 0.537241 Eh
Thermal correction to Enthalpy 0.538186 Eh
Thermal correction to Gibbs Free Energy 0.360818 Eh
Sum of electronic and zero-point Energies -4761.401821 Eh
Sum of electronic and thermal Energies -4761.335384 Eh
Sum of electronic and thermal Enthalpies -4761.334440 Eh
Sum of electronic and thermal Free Energies -4761.511808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6756 -8.5136 1.4857 10.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.4163 -393.1305 -407.4142 -57.8918 87.1632 -94.1633

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