GENERAL INFO

Title: 48-TpF27_Ag_C-Ph-CO2Et_CH4_Ethoxy_Int-I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95527
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C38H15BF27N6O2Ag
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: -4802.40648299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2156 -7.4720 1.4404 9.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.9379 -402.2158 -415.5054 -53.2491 44.0911 -86.3178

JOB |

Energies

Energy Value Units
SCF Done: -4802.40648299 Eh
Zero-point correction 0.517429 Eh
Thermal correction to Energy 0.587980 Eh
Thermal correction to Enthalpy 0.588924 Eh
Thermal correction to Gibbs Free Energy 0.403833 Eh
Sum of electronic and zero-point Energies -4801.889054 Eh
Sum of electronic and thermal Energies -4801.818503 Eh
Sum of electronic and thermal Enthalpies -4801.817559 Eh
Sum of electronic and thermal Free Energies -4802.002650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2157 -7.4720 1.4404 9.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.9374 -402.2158 -415.5062 -53.2493 44.0913 -86.3179

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