GENERAL INFO

Title: Flucycloxuron_Z_CONF107_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344314
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

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: -2014.99284005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6101 0.5868 3.9613 7.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1576 -203.2237 -209.4670 34.5391 -14.5511 -0.5545

JOB |

Energies

Energy Value Units
SCF Done: -2014.99284005 Eh
Zero-point correction 0.405095 Eh
Thermal correction to Energy 0.435131 Eh
Thermal correction to Enthalpy 0.436076 Eh
Thermal correction to Gibbs Free Energy 0.337164 Eh
Sum of electronic and zero-point Energies -2014.587745 Eh
Sum of electronic and thermal Energies -2014.557709 Eh
Sum of electronic and thermal Enthalpies -2014.556764 Eh
Sum of electronic and thermal Free Energies -2014.655676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6101 0.5868 3.9613 7.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1576 -203.2237 -209.4670 34.5391 -14.5511 -0.5545

JOB |

Energies

Energy Value Units
SCF Done: -2014.99284005 Eh

Energy Value Units
HF -2014.99284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6101 0.5868 3.9613 7.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1576 -203.2237 -209.4670 34.5391 -14.5511 -0.5545

JOB |

Energies

Energy Value Units
SCF Done: -2014.99284005 Eh

Energy Value Units
HF -2014.99284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6101 0.5868 3.9613 7.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1576 -203.2237 -209.4670 34.5391 -14.5511 -0.5545

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2015.10324596 Eh

Energy Value Units
HF -2015.103246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4909 0.4831 3.9675 7.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2841 -202.6980 -208.7251 34.0890 -14.6541 -0.4450

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