GENERAL INFO

Title: Broflanilide_CONF43_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348514
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: -4894.23816926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5443 0.9067 3.0878 4.1024

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.8134 -240.3737 -262.7135 -10.6844 45.2363 6.1285

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Energies

Energy Value Units
SCF Done: -4894.23816926 Eh
Zero-point correction 0.356630 Eh
Thermal correction to Energy 0.393266 Eh
Thermal correction to Enthalpy 0.394210 Eh
Thermal correction to Gibbs Free Energy 0.282607 Eh
Sum of electronic and zero-point Energies -4893.881539 Eh
Sum of electronic and thermal Energies -4893.844903 Eh
Sum of electronic and thermal Enthalpies -4893.843959 Eh
Sum of electronic and thermal Free Energies -4893.955563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5443 0.9067 3.0878 4.1024

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.8134 -240.3737 -262.7135 -10.6844 45.2363 6.1285

JOB |

Energies

Energy Value Units
SCF Done: -4894.23816926 Eh

Energy Value Units
HF -4894.2381693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5443 0.9067 3.0878 4.1024

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.8134 -240.3737 -262.7135 -10.6844 45.2363 6.1285

JOB |

Energies

Energy Value Units
SCF Done: -4894.23816926 Eh

Energy Value Units
HF -4894.2381693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5443 0.9067 3.0878 4.1024

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.8134 -240.3737 -262.7135 -10.6844 45.2363 6.1285

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -4894.39494258 Eh

Energy Value Units
HF -4894.3949426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4646 1.0007 2.9668 3.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.1099 -239.3100 -261.5252 -10.5698 44.3993 6.0579

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