GENERAL INFO

Title: Broflanilide_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348527
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: -4894.22330948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8570 -2.1862 1.6238 3.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.0361 -239.0146 -248.8149 -20.1027 21.2609 5.7998

JOB |

Energies

Energy Value Units
SCF Done: -4894.22330948 Eh
Zero-point correction 0.357760 Eh
Thermal correction to Energy 0.394316 Eh
Thermal correction to Enthalpy 0.395260 Eh
Thermal correction to Gibbs Free Energy 0.283517 Eh
Sum of electronic and zero-point Energies -4893.865549 Eh
Sum of electronic and thermal Energies -4893.828994 Eh
Sum of electronic and thermal Enthalpies -4893.828049 Eh
Sum of electronic and thermal Free Energies -4893.939793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8570 -2.1862 1.6238 3.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.0361 -239.0146 -248.8149 -20.1027 21.2609 5.7998

JOB |

Energies

Energy Value Units
SCF Done: -4894.22330948 Eh

Energy Value Units
HF -4894.2233095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8570 -2.1862 1.6238 3.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.0361 -239.0146 -248.8149 -20.1027 21.2609 5.7998

JOB |

Energies

Energy Value Units
SCF Done: -4894.22330948 Eh

Energy Value Units
HF -4894.2233095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8570 -2.1862 1.6238 3.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.0361 -239.0146 -248.8149 -20.1027 21.2609 5.7998

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4894.38205884 Eh

Energy Value Units
HF -4894.3820588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8105 -1.9694 1.5503 3.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.1389 -238.1204 -247.5846 -19.6265 20.6384 5.7561

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