GENERAL INFO

Title: ibInt4N_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2317
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C19H19BCl3CuF9N7O2
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: -2433.97492785 Eh

Spin

S^2

S**2 before annihilation = 2.0087

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7711 2.1745 -8.5227 10.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.7162 -270.3415 -272.3831 -3.9499 26.6737 3.1849

JOB |

Energies

Energy Value Units
SCF Done: -2433.97492785 Eh
Zero-point correction 0.402157 Eh
Thermal correction to Energy 0.446012 Eh
Thermal correction to Enthalpy 0.446956 Eh
Thermal correction to Gibbs Free Energy 0.317156 Eh
Sum of electronic and zero-point Energies -2433.572771 Eh
Sum of electronic and thermal Energies -2433.528916 Eh
Sum of electronic and thermal Enthalpies -2433.527972 Eh
Sum of electronic and thermal Free Energies -2433.657772 Eh

Spin

S^2

S**2 before annihilation = 2.0087

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7711 2.1745 -8.5227 10.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.7162 -270.3415 -272.3831 -3.9499 26.6737 3.1849

Report data Creative Commons License
This HTML file Creative Commons License