GENERAL INFO

Title: Int5O_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2275
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C16H13BCl3CuF9N7O2
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
Atomic radii SMD-Coulomb.
Solvent n-Hexane
Eps= 1.881900
Eps(inf)= 1.890350

JOB |

Energies

Energy Value Units
SCF Done: -2316.12064087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6331 -1.1871 2.2267 6.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5165 -252.7120 -235.9266 -5.7355 16.9607 6.0029

JOB |

Energies

Energy Value Units
SCF Done: -2316.12064088 Eh
Zero-point correction 0.323003 Eh
Thermal correction to Energy 0.361846 Eh
Thermal correction to Enthalpy 0.362790 Eh
Thermal correction to Gibbs Free Energy 0.242881 Eh
Sum of electronic and zero-point Energies -2315.797638 Eh
Sum of electronic and thermal Energies -2315.758795 Eh
Sum of electronic and thermal Enthalpies -2315.757851 Eh
Sum of electronic and thermal Free Energies -2315.877760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6331 -1.1871 2.2267 6.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5165 -252.7119 -235.9265 -5.7355 16.9607 6.0029

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