GENERAL INFO

Title: 51-TpF27_Ag_C-Ph-CO2Et_CH4_Oxy_TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95524
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: -4802.37967504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8057 -6.5850 3.0527 8.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.7988 -414.7420 -369.7738 -46.5228 70.5903 -66.6678

JOB |

Energies

Energy Value Units
SCF Done: -4802.37967504 Eh
Zero-point correction 0.517038 Eh
Thermal correction to Energy 0.585230 Eh
Thermal correction to Enthalpy 0.586174 Eh
Thermal correction to Gibbs Free Energy 0.408103 Eh
Sum of electronic and zero-point Energies -4801.862637 Eh
Sum of electronic and thermal Energies -4801.794445 Eh
Sum of electronic and thermal Enthalpies -4801.793501 Eh
Sum of electronic and thermal Free Energies -4801.971572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8056 -6.5850 3.0527 8.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.7993 -414.7420 -369.7736 -46.5226 70.5901 -66.6677

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