GENERAL INFO

Title: tpInt4N_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2296
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: -2394.63761429 Eh

Spin

S^2

S**2 before annihilation = 2.0100

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8502 -7.0840 0.1315 9.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.9743 -242.2489 -260.8893 -23.2327 10.7270 -5.5262

JOB |

Energies

Energy Value Units
SCF Done: -2394.64348069 Eh

Spin

S^2

S**2 before annihilation = 2.0089

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2837 -7.2085 0.3567 10.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.6232 -243.3569 -261.5213 -23.2246 12.1926 -5.9710

JOB |

Energies

Energy Value Units
SCF Done: -2394.64348069 Eh
Zero-point correction 0.373961 Eh
Thermal correction to Energy 0.416143 Eh
Thermal correction to Enthalpy 0.417087 Eh
Thermal correction to Gibbs Free Energy 0.289903 Eh
Sum of electronic and zero-point Energies -2394.269520 Eh
Sum of electronic and thermal Energies -2394.227338 Eh
Sum of electronic and thermal Enthalpies -2394.226393 Eh
Sum of electronic and thermal Free Energies -2394.353578 Eh

Spin

S^2

S**2 before annihilation = 2.0089

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2837 -7.2086 0.3567 10.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.6232 -243.3569 -261.5213 -23.2246 12.1926 -5.9710

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