GENERAL INFO

Title: 49-k2-TpF27Ag_C-Ph-CO2Et_CH4_Ethoxy_TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95526
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C38H15BF27N6O2Ag
Calculation type: Geometry optimization TS
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: -4802.38117110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0636 -8.0202 0.4793 8.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-401.5638 -397.0563 -432.5019 -43.8622 11.2608 -84.4850

JOB |

Energies

Energy Value Units
SCF Done: -4802.38117110 Eh
Zero-point correction 0.516932 Eh
Thermal correction to Energy 0.585036 Eh
Thermal correction to Enthalpy 0.585980 Eh
Thermal correction to Gibbs Free Energy 0.408709 Eh
Sum of electronic and zero-point Energies -4801.864239 Eh
Sum of electronic and thermal Energies -4801.796135 Eh
Sum of electronic and thermal Enthalpies -4801.795191 Eh
Sum of electronic and thermal Free Energies -4801.972462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0636 -8.0202 0.4792 8.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-401.5641 -397.0563 -432.5028 -43.8621 11.2606 -84.4847

Report data Creative Commons License
This HTML file Creative Commons License