GENERAL INFO

Title: tpInt5N_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2304
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C18H17BCl3CuF9N7O2
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: -2394.75930671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5831 -3.5369 0.2910 8.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.6549 -251.2691 -261.3802 13.7525 1.5747 9.3083

JOB |

Energies

Energy Value Units
SCF Done: -2394.75930671 Eh
Zero-point correction 0.382039 Eh
Thermal correction to Energy 0.422717 Eh
Thermal correction to Enthalpy 0.423661 Eh
Thermal correction to Gibbs Free Energy 0.301570 Eh
Sum of electronic and zero-point Energies -2394.377268 Eh
Sum of electronic and thermal Energies -2394.336590 Eh
Sum of electronic and thermal Enthalpies -2394.335646 Eh
Sum of electronic and thermal Free Energies -2394.457737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5831 -3.5369 0.2910 8.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.6549 -251.2691 -261.3801 13.7524 1.5747 9.3083

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