GENERAL INFO

Title: Int2O_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2333
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C15H9BCl3CuF9N9O2
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: -2385.01050323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0012 0.9215 2.0698 4.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.0544 -256.2277 -245.3152 -5.0510 10.4744 -1.6634

JOB |

Energies

Energy Value Units
SCF Done: -2385.01050323 Eh
Zero-point correction 0.280327 Eh
Thermal correction to Energy 0.318773 Eh
Thermal correction to Enthalpy 0.319718 Eh
Thermal correction to Gibbs Free Energy 0.200396 Eh
Sum of electronic and zero-point Energies -2384.730176 Eh
Sum of electronic and thermal Energies -2384.691730 Eh
Sum of electronic and thermal Enthalpies -2384.690786 Eh
Sum of electronic and thermal Free Energies -2384.810107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0012 0.9215 2.0697 4.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.0544 -256.2276 -245.3152 -5.0510 10.4745 -1.6634

Report data Creative Commons License
This HTML file Creative Commons License