GENERAL INFO

Title: Flucycloxuron_E_CONF355_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344335
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C25H20ClF2N3O3
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: -2014.96983309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7225 0.4817 2.4716 6.2521

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5353 -212.5293 -198.4167 -13.7694 -0.5037 4.5624

JOB |

Energies

Energy Value Units
SCF Done: -2014.96983309 Eh
Zero-point correction 0.406321 Eh
Thermal correction to Energy 0.436073 Eh
Thermal correction to Enthalpy 0.437017 Eh
Thermal correction to Gibbs Free Energy 0.340611 Eh
Sum of electronic and zero-point Energies -2014.563512 Eh
Sum of electronic and thermal Energies -2014.533760 Eh
Sum of electronic and thermal Enthalpies -2014.532816 Eh
Sum of electronic and thermal Free Energies -2014.629222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7225 0.4817 2.4716 6.2521

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5353 -212.5293 -198.4167 -13.7694 -0.5037 4.5624

JOB |

Energies

Energy Value Units
SCF Done: -2014.96983309 Eh

Energy Value Units
HF -2014.9698331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7225 0.4817 2.4716 6.2521

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5353 -212.5293 -198.4167 -13.7694 -0.5037 4.5624

JOB |

Energies

Energy Value Units
SCF Done: -2014.96983309 Eh

Energy Value Units
HF -2014.9698331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7225 0.4817 2.4716 6.2521

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5353 -212.5293 -198.4167 -13.7694 -0.5037 4.5624

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2015.08291750 Eh

Energy Value Units
HF -2015.0829175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5861 0.4581 2.4499 6.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1830 -211.8427 -197.8324 -13.0999 -0.3714 4.7761

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