GENERAL INFO

Title: Broflanilide_CONF43_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348519
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: -4894.25074441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4489 0.3212 3.0253 3.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4248 -239.8452 -258.6633 -12.5889 41.1089 5.4542

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Energies

Energy Value Units
SCF Done: -4894.25074441 Eh
Zero-point correction 0.356677 Eh
Thermal correction to Energy 0.393335 Eh
Thermal correction to Enthalpy 0.394279 Eh
Thermal correction to Gibbs Free Energy 0.282726 Eh
Sum of electronic and zero-point Energies -4893.894068 Eh
Sum of electronic and thermal Energies -4893.857410 Eh
Sum of electronic and thermal Enthalpies -4893.856465 Eh
Sum of electronic and thermal Free Energies -4893.968019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4489 0.3212 3.0253 3.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4248 -239.8452 -258.6633 -12.5889 41.1089 5.4542

JOB |

Energies

Energy Value Units
SCF Done: -4894.25074441 Eh

Energy Value Units
HF -4894.2507444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4489 0.3212 3.0253 3.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4248 -239.8452 -258.6633 -12.5889 41.1089 5.4542

JOB |

Energies

Energy Value Units
SCF Done: -4894.25074441 Eh

Energy Value Units
HF -4894.2507444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4489 0.3212 3.0253 3.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4248 -239.8452 -258.6633 -12.5889 41.1089 5.4542

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -4894.40780618 Eh

Energy Value Units
HF -4894.4078062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3716 0.4337 2.9155 3.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.6491 -238.7884 -257.4703 -12.3973 40.2526 5.3866

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