GENERAL INFO

Title: Broflanilide_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348523
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C25H14BrF11N2O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -4894.25057169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0910 5.5401 1.9419 6.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.0784 -248.6226 -257.5521 -35.1194 20.1372 11.0581

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Energies

Energy Value Units
SCF Done: -4894.25057169 Eh
Zero-point correction 0.356852 Eh
Thermal correction to Energy 0.393381 Eh
Thermal correction to Enthalpy 0.394326 Eh
Thermal correction to Gibbs Free Energy 0.284523 Eh
Sum of electronic and zero-point Energies -4893.893720 Eh
Sum of electronic and thermal Energies -4893.857190 Eh
Sum of electronic and thermal Enthalpies -4893.856246 Eh
Sum of electronic and thermal Free Energies -4893.966049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0910 5.5401 1.9419 6.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.0784 -248.6226 -257.5521 -35.1194 20.1372 11.0581

JOB |

Energies

Energy Value Units
SCF Done: -4894.25057169 Eh

Energy Value Units
HF -4894.2505717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0910 5.5401 1.9419 6.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.0784 -248.6226 -257.5521 -35.1194 20.1372 11.0581

JOB |

Energies

Energy Value Units
SCF Done: -4894.25057169 Eh

Energy Value Units
HF -4894.2505717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0910 5.5401 1.9419 6.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.0784 -248.6226 -257.5521 -35.1194 20.1372 11.0581

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -4894.40792090 Eh

Energy Value Units
HF -4894.4079209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0166 5.2442 1.8990 5.9308

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.4637 -247.7321 -255.9312 -34.4081 19.7920 10.9900

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