GENERAL INFO

Title: 40-TpBr_3Ag_C-Ph-CO2Et_CH4_Ethoxy_Int-I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95535
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C20H15BBr9N6O2Ag
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: -1539.41652363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6729 -1.6645 -0.5572 8.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.3015 -312.9420 -331.3052 -6.3853 -14.7211 -14.4863

JOB |

Energies

Energy Value Units
SCF Done: -1539.41652363 Eh
Zero-point correction 0.330959 Eh
Thermal correction to Energy 0.377464 Eh
Thermal correction to Enthalpy 0.378408 Eh
Thermal correction to Gibbs Free Energy 0.233644 Eh
Sum of electronic and zero-point Energies -1539.085564 Eh
Sum of electronic and thermal Energies -1539.039059 Eh
Sum of electronic and thermal Enthalpies -1539.038115 Eh
Sum of electronic and thermal Free Energies -1539.182879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6729 -1.6645 -0.5572 8.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.3016 -312.9420 -331.3053 -6.3853 -14.7211 -14.4863

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