GENERAL INFO

Title: Int3N_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2334
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C15H9BCl3CuF9N7O2
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: -2275.46852555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1162 1.3740 -5.6344 11.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.4311 -238.3725 -239.0748 8.6135 0.6757 1.8387

JOB |

Energies

Energy Value Units
SCF Done: -2275.46852555 Eh
Zero-point correction 0.271096 Eh
Thermal correction to Energy 0.306799 Eh
Thermal correction to Enthalpy 0.307744 Eh
Thermal correction to Gibbs Free Energy 0.195571 Eh
Sum of electronic and zero-point Energies -2275.197430 Eh
Sum of electronic and thermal Energies -2275.161726 Eh
Sum of electronic and thermal Enthalpies -2275.160782 Eh
Sum of electronic and thermal Free Energies -2275.272954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1162 1.3740 -5.6344 11.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.4309 -238.3724 -239.0747 8.6135 0.6757 1.8387

Report data Creative Commons License
This HTML file Creative Commons License