GENERAL INFO

Title: Broflanilide_CONF20_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348518
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -4894.23874925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8701 5.8441 3.0344 6.8453

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.5057 -251.3375 -256.6573 -40.8875 17.4844 12.3386

JOB |

Energies

Energy Value Units
SCF Done: -4894.23874925 Eh
Zero-point correction 0.356826 Eh
Thermal correction to Energy 0.393316 Eh
Thermal correction to Enthalpy 0.394260 Eh
Thermal correction to Gibbs Free Energy 0.284789 Eh
Sum of electronic and zero-point Energies -4893.881923 Eh
Sum of electronic and thermal Energies -4893.845433 Eh
Sum of electronic and thermal Enthalpies -4893.844489 Eh
Sum of electronic and thermal Free Energies -4893.953960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8701 5.8441 3.0344 6.8453

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.5057 -251.3375 -256.6573 -40.8875 17.4844 12.3386

JOB |

Energies

Energy Value Units
SCF Done: -4894.23874925 Eh

Energy Value Units
HF -4894.2387493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8701 5.8441 3.0344 6.8453

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.5057 -251.3375 -256.6573 -40.8875 17.4844 12.3386

JOB |

Energies

Energy Value Units
SCF Done: -4894.23874925 Eh

Energy Value Units
HF -4894.2387493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8701 5.8441 3.0344 6.8453

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.5057 -251.3375 -256.6573 -40.8875 17.4844 12.3386

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4894.39574574 Eh

Energy Value Units
HF -4894.3957457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8013 5.5474 2.9692 6.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.8777 -250.4833 -255.1038 -40.1479 17.2364 12.2297

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