GENERAL INFO

Title: tpInt4ON_oss
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2298
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C18H17BCl3CuF9N7O2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

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: -2394.65132270 Eh

Energy Value Units
HF -2394.6513227 Eh

Spin

S^2

S**2 before annihilation = 2.0069

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7964 4.4296 0.9939 11.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.6019 -262.4725 -253.2996 -5.8682 6.7179 2.7149

JOB |

Energies

Energy Value Units
SCF Done: -2394.65149119 Eh

Spin

S^2

S**2 before annihilation = 0.9973

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8032 4.4659 0.9037 11.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.6308 -262.5708 -252.6339 -6.0266 6.6629 2.5545

JOB |

Energies

Energy Value Units
SCF Done: -2394.65149119 Eh
Zero-point correction 0.374511 Eh
Thermal correction to Energy 0.416557 Eh
Thermal correction to Enthalpy 0.417501 Eh
Thermal correction to Gibbs Free Energy 0.293301 Eh
Sum of electronic and zero-point Energies -2394.276980 Eh
Sum of electronic and thermal Energies -2394.234935 Eh
Sum of electronic and thermal Enthalpies -2394.233990 Eh
Sum of electronic and thermal Free Energies -2394.358190 Eh

Spin

S^2

S**2 before annihilation = 0.9973

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8032 4.4659 0.9037 11.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.6308 -262.5708 -252.6339 -6.0266 6.6629 2.5545

Report data Creative Commons License
This HTML file Creative Commons License