GENERAL INFO

Title: eTS3-4N_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2279
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C17H15BCl3CuF9N7O2
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

Frozen section

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: -2355.30935620 Eh

Spin

S^2

S**2 before annihilation = 2.0158

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5257 -0.5886 8.7079 9.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.4353 -215.8040 -125.3600 111.4497 28.5061 -294.8194

JOB |

Energies

Energy Value Units
SCF Done: -2355.30843578 Eh

Spin

S^2

S**2 before annihilation = 2.0150

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4535 -0.2602 8.6891 9.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.3862 -236.3912 -126.5979 110.0372 29.7901 -293.9287

JOB |

Energies

Energy Value Units
SCF Done: -2355.30843578 Eh
Zero-point correction 0.340750 Eh
Thermal correction to Energy 0.381001 Eh
Thermal correction to Enthalpy 0.381945 Eh
Thermal correction to Gibbs Free Energy 0.258763 Eh
Sum of electronic and zero-point Energies -2354.967686 Eh
Sum of electronic and thermal Energies -2354.927435 Eh
Sum of electronic and thermal Enthalpies -2354.926490 Eh
Sum of electronic and thermal Free Energies -2355.049673 Eh

Spin

S^2

S**2 before annihilation = 2.0150

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4535 -0.2602 8.6891 9.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.3862 -236.3912 -126.5978 110.0372 29.7901 -293.9288

Report data Creative Commons License
This HTML file Creative Commons License