GENERAL INFO

Title: Broflanilide_CONF55_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348524
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

JOB |

Energies

Energy Value Units
SCF Done: -4894.22172278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8315 -1.3369 -1.3787 2.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.1349 -238.1696 -249.4968 -2.5096 -25.9010 -5.0577

JOB |

Energies

Energy Value Units
SCF Done: -4894.22172278 Eh
Zero-point correction 0.357709 Eh
Thermal correction to Energy 0.394373 Eh
Thermal correction to Enthalpy 0.395317 Eh
Thermal correction to Gibbs Free Energy 0.281980 Eh
Sum of electronic and zero-point Energies -4893.864014 Eh
Sum of electronic and thermal Energies -4893.827350 Eh
Sum of electronic and thermal Enthalpies -4893.826406 Eh
Sum of electronic and thermal Free Energies -4893.939743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8315 -1.3369 -1.3787 2.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.1349 -238.1696 -249.4968 -2.5096 -25.9010 -5.0577

JOB |

Energies

Energy Value Units
SCF Done: -4894.22172278 Eh

Energy Value Units
HF -4894.2217228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8315 -1.3369 -1.3787 2.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.1349 -238.1696 -249.4968 -2.5096 -25.9010 -5.0577

JOB |

Energies

Energy Value Units
SCF Done: -4894.22172278 Eh

Energy Value Units
HF -4894.2217228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8315 -1.3369 -1.3787 2.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.1349 -238.1696 -249.4968 -2.5096 -25.9010 -5.0577

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4894.38061743 Eh

Energy Value Units
HF -4894.3806174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7685 -1.1425 -1.2483 1.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.3233 -237.2459 -248.1279 -2.5036 -25.0650 -4.9056

Report data Creative Commons License
This HTML file Creative Commons License