GENERAL INFO

Title: Broflanilide_CONF22_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348528
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: -4894.22203170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2723 -3.5312 1.0404 4.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.4957 -246.9522 -252.1750 -24.1082 -13.8478 -7.4013

JOB |

Energies

Energy Value Units
SCF Done: -4894.22203170 Eh
Zero-point correction 0.357352 Eh
Thermal correction to Energy 0.394099 Eh
Thermal correction to Enthalpy 0.395043 Eh
Thermal correction to Gibbs Free Energy 0.282390 Eh
Sum of electronic and zero-point Energies -4893.864680 Eh
Sum of electronic and thermal Energies -4893.827933 Eh
Sum of electronic and thermal Enthalpies -4893.826989 Eh
Sum of electronic and thermal Free Energies -4893.939642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2723 -3.5312 1.0404 4.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.4957 -246.9522 -252.1750 -24.1082 -13.8478 -7.4013

JOB |

Energies

Energy Value Units
SCF Done: -4894.22203170 Eh

Energy Value Units
HF -4894.2220317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2723 -3.5312 1.0404 4.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.4957 -246.9522 -252.1750 -24.1082 -13.8478 -7.4013

JOB |

Energies

Energy Value Units
SCF Done: -4894.22203170 Eh

Energy Value Units
HF -4894.2220317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2723 -3.5312 1.0404 4.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.4957 -246.9522 -252.1750 -24.1082 -13.8478 -7.4013

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4894.38133428 Eh

Energy Value Units
HF -4894.3813343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1733 -3.2703 0.9889 4.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.9734 -245.9473 -250.4987 -23.4746 -13.4720 -7.2940

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