GENERAL INFO

Title: eInt5N_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2286
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C17H15BCl3CuF9N7O2
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: -2355.44164914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8923 0.3308 2.8982 8.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.7554 -258.3621 -234.1955 -13.1777 28.1967 -11.5066

JOB |

Energies

Energy Value Units
SCF Done: -2355.44164914 Eh
Zero-point correction 0.353366 Eh
Thermal correction to Energy 0.392611 Eh
Thermal correction to Enthalpy 0.393555 Eh
Thermal correction to Gibbs Free Energy 0.275451 Eh
Sum of electronic and zero-point Energies -2355.088283 Eh
Sum of electronic and thermal Energies -2355.049039 Eh
Sum of electronic and thermal Enthalpies -2355.048094 Eh
Sum of electronic and thermal Free Energies -2355.166199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8923 0.3308 2.8982 8.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.7554 -258.3620 -234.1955 -13.1778 28.1967 -11.5066

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