GENERAL INFO

Title: Broflanilide_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348516
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: -4894.23894173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5085 5.2854 2.5997 6.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.9713 -254.8887 -257.0033 40.9356 -17.8059 13.9102

JOB |

Energies

Energy Value Units
SCF Done: -4894.23894173 Eh
Zero-point correction 0.356674 Eh
Thermal correction to Energy 0.393233 Eh
Thermal correction to Enthalpy 0.394177 Eh
Thermal correction to Gibbs Free Energy 0.283920 Eh
Sum of electronic and zero-point Energies -4893.882268 Eh
Sum of electronic and thermal Energies -4893.845709 Eh
Sum of electronic and thermal Enthalpies -4893.844765 Eh
Sum of electronic and thermal Free Energies -4893.955022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5085 5.2854 2.5997 6.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.9713 -254.8887 -257.0033 40.9356 -17.8059 13.9102

JOB |

Energies

Energy Value Units
SCF Done: -4894.23894173 Eh

Energy Value Units
HF -4894.2389417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5085 5.2854 2.5997 6.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.9713 -254.8887 -257.0033 40.9356 -17.8059 13.9102

JOB |

Energies

Energy Value Units
SCF Done: -4894.23894173 Eh

Energy Value Units
HF -4894.2389417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5085 5.2854 2.5997 6.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.9713 -254.8887 -257.0033 40.9356 -17.8059 13.9102

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4894.39592525 Eh

Energy Value Units
HF -4894.3959252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4101 5.0030 2.5478 6.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4984 -254.0331 -255.4430 40.0106 -17.5996 13.8027

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