GENERAL INFO

Title: Int2N_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2332
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C15H9BCl3CuF9N9O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 298.150 K
Pressure 1.00000 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: -2385.01380909 Eh
Zero-point correction 0.280228 Eh
Thermal correction to Energy 0.318654 Eh
Thermal correction to Enthalpy 0.319598 Eh
Thermal correction to Gibbs Free Energy 0.200189 Eh
Sum of electronic and zero-point Energies -2384.733581 Eh
Sum of electronic and thermal Energies -2384.695155 Eh
Sum of electronic and thermal Enthalpies -2384.694211 Eh
Sum of electronic and thermal Free Energies -2384.813620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0874 1.8449 1.0623 5.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.2688 -252.0321 -247.3461 -0.3307 16.2492 1.5764

JOB |

Energies

Energy Value Units
SCF Done: -2385.01380909 Eh
Zero-point correction 0.280228 Eh
Thermal correction to Energy 0.318654 Eh
Thermal correction to Enthalpy 0.319598 Eh
Thermal correction to Gibbs Free Energy 0.200189 Eh
Sum of electronic and zero-point Energies -2384.733581 Eh
Sum of electronic and thermal Energies -2384.695155 Eh
Sum of electronic and thermal Enthalpies -2384.694211 Eh
Sum of electronic and thermal Free Energies -2384.813620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0874 1.8449 1.0623 5.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.2688 -252.0322 -247.3461 -0.3307 16.2492 1.5765

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