GENERAL INFO

Title: 50-TpF27_Ag_C-Ph-CO2Et_CH4_Oxy_Int-I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95525
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: -4802.40531987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4788 -7.5582 1.1568 10.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.9860 -408.1594 -414.6929 -61.8425 97.3003 -69.7536

JOB |

Energies

Energy Value Units
SCF Done: -4802.40531987 Eh
Zero-point correction 0.517341 Eh
Thermal correction to Energy 0.587993 Eh
Thermal correction to Enthalpy 0.588937 Eh
Thermal correction to Gibbs Free Energy 0.402550 Eh
Sum of electronic and zero-point Energies -4801.887978 Eh
Sum of electronic and thermal Energies -4801.817327 Eh
Sum of electronic and thermal Enthalpies -4801.816383 Eh
Sum of electronic and thermal Free Energies -4802.002770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4788 -7.5582 1.1568 10.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.9863 -408.1592 -414.6926 -61.8424 97.3000 -69.7534

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