GENERAL INFO

Title: eInt4ON_oss
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2282
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

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: -2355.33033237 Eh

Energy Value Units
HF -2355.3303324 Eh

Spin

S^2

S**2 before annihilation = 2.0068

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8203 4.0652 2.7464 10.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.5136 -253.6365 -243.7308 -4.8409 6.8656 3.8505

JOB |

Energies

Energy Value Units
SCF Done: -2355.33178447 Eh

Spin

S^2

S**2 before annihilation = 0.9500

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4383 3.4767 2.3892 10.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.7719 -253.6624 -241.3772 -4.1325 8.3672 4.7471

JOB |

Energies

Energy Value Units
SCF Done: -2355.33178447 Eh
Zero-point correction 0.344766 Eh
Thermal correction to Energy 0.385908 Eh
Thermal correction to Enthalpy 0.386852 Eh
Thermal correction to Gibbs Free Energy 0.261879 Eh
Sum of electronic and zero-point Energies -2354.987019 Eh
Sum of electronic and thermal Energies -2354.945877 Eh
Sum of electronic and thermal Enthalpies -2354.944933 Eh
Sum of electronic and thermal Free Energies -2355.069905 Eh

Spin

S^2

S**2 before annihilation = 0.9500

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4383 3.4767 2.3892 10.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.7719 -253.6624 -241.3772 -4.1325 8.3672 4.7471

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