GENERAL INFO

Title: Broflanilide_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348522
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: -4894.25056027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0515 5.4668 2.0331 6.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.2511 -248.3193 -258.1842 -35.1519 19.7898 11.0382

JOB |

Energies

Energy Value Units
SCF Done: -4894.25056027 Eh
Zero-point correction 0.356720 Eh
Thermal correction to Energy 0.393320 Eh
Thermal correction to Enthalpy 0.394264 Eh
Thermal correction to Gibbs Free Energy 0.283888 Eh
Sum of electronic and zero-point Energies -4893.893841 Eh
Sum of electronic and thermal Energies -4893.857241 Eh
Sum of electronic and thermal Enthalpies -4893.856296 Eh
Sum of electronic and thermal Free Energies -4893.966672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0515 5.4668 2.0331 6.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.2511 -248.3193 -258.1842 -35.1519 19.7898 11.0382

JOB |

Energies

Energy Value Units
SCF Done: -4894.25056027 Eh

Energy Value Units
HF -4894.2505603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0515 5.4668 2.0331 6.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.2511 -248.3193 -258.1842 -35.1519 19.7898 11.0382

JOB |

Energies

Energy Value Units
SCF Done: -4894.25056027 Eh

Energy Value Units
HF -4894.2505603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0515 5.4668 2.0331 6.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.2511 -248.3193 -258.1842 -35.1519 19.7898 11.0382

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4894.40792304 Eh

Energy Value Units
HF -4894.407923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9764 5.1727 1.9854 5.8825

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.6429 -247.4316 -256.5457 -34.4321 19.4607 10.9680

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