GENERAL INFO

Title: ipInt5N_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2301
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: -2394.76216591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3595 2.6340 2.4823 8.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.6769 -266.0399 -247.8333 4.2260 5.6515 -1.1149

JOB |

Energies

Energy Value Units
SCF Done: -2394.76216591 Eh
Zero-point correction 0.381594 Eh
Thermal correction to Energy 0.422106 Eh
Thermal correction to Enthalpy 0.423050 Eh
Thermal correction to Gibbs Free Energy 0.302480 Eh
Sum of electronic and zero-point Energies -2394.380572 Eh
Sum of electronic and thermal Energies -2394.340060 Eh
Sum of electronic and thermal Enthalpies -2394.339115 Eh
Sum of electronic and thermal Free Energies -2394.459686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3595 2.6340 2.4823 8.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.6768 -266.0397 -247.8332 4.2260 5.6514 -1.1149

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