GENERAL INFO

Title: TS2-3_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2345
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] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -2384.97652812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8538 3.4699 1.4011 8.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.5957 -245.9281 -247.2290 -1.0234 9.5735 3.4820

JOB |

Energies

Energy Value Units
SCF Done: -2384.97583714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7472 3.1775 1.8438 8.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.3417 -245.3396 -253.8350 6.7504 -2.9237 5.3602

JOB |

Energies

Energy Value Units
SCF Done: -2384.97583714 Eh
Zero-point correction 0.277290 Eh
Thermal correction to Energy 0.315811 Eh
Thermal correction to Enthalpy 0.316755 Eh
Thermal correction to Gibbs Free Energy 0.199017 Eh
Sum of electronic and zero-point Energies -2384.698547 Eh
Sum of electronic and thermal Energies -2384.660026 Eh
Sum of electronic and thermal Enthalpies -2384.659082 Eh
Sum of electronic and thermal Free Energies -2384.776820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7472 3.1775 1.8438 8.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.3417 -245.3396 -253.8349 6.7504 -2.9236 5.3603

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