GENERAL INFO

Title: Broflanilide_CONF30_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348515
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: -4894.23894194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5086 5.2858 2.5983 6.4019

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.9743 -254.8811 -257.0058 40.9332 -17.8182 13.9071

JOB |

Energies

Energy Value Units
SCF Done: -4894.23894194 Eh
Zero-point correction 0.356675 Eh
Thermal correction to Energy 0.393233 Eh
Thermal correction to Enthalpy 0.394178 Eh
Thermal correction to Gibbs Free Energy 0.283924 Eh
Sum of electronic and zero-point Energies -4893.882267 Eh
Sum of electronic and thermal Energies -4893.845709 Eh
Sum of electronic and thermal Enthalpies -4893.844764 Eh
Sum of electronic and thermal Free Energies -4893.955018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5086 5.2858 2.5983 6.4019

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.9743 -254.8811 -257.0058 40.9332 -17.8182 13.9071

JOB |

Energies

Energy Value Units
SCF Done: -4894.23894194 Eh

Energy Value Units
HF -4894.2389419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5086 5.2858 2.5983 6.4019

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.9743 -254.8811 -257.0058 40.9331 -17.8182 13.9071

JOB |

Energies

Energy Value Units
SCF Done: -4894.23894194 Eh

Energy Value Units
HF -4894.2389419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5086 5.2858 2.5983 6.4019

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.9743 -254.8811 -257.0058 40.9332 -17.8182 13.9071

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4894.39592557 Eh

Energy Value Units
HF -4894.3959256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4103 5.0034 2.5465 6.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5013 -254.0255 -255.4455 40.0081 -17.6117 13.7998

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