GENERAL INFO

Title: Flucycloxuron_E_CONF255_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344326
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: -2014.99332886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8882 2.1643 3.7855 7.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5973 -222.7892 -198.2349 -26.7561 -3.0219 0.9463

JOB |

Energies

Energy Value Units
SCF Done: -2014.99332886 Eh
Zero-point correction 0.404798 Eh
Thermal correction to Energy 0.434049 Eh
Thermal correction to Enthalpy 0.434993 Eh
Thermal correction to Gibbs Free Energy 0.337709 Eh
Sum of electronic and zero-point Energies -2014.588531 Eh
Sum of electronic and thermal Energies -2014.559280 Eh
Sum of electronic and thermal Enthalpies -2014.558336 Eh
Sum of electronic and thermal Free Energies -2014.655620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8882 2.1643 3.7855 7.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5973 -222.7892 -198.2349 -26.7561 -3.0219 0.9463

JOB |

Energies

Energy Value Units
SCF Done: -2014.99332886 Eh

Energy Value Units
HF -2014.9933289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8882 2.1643 3.7855 7.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5973 -222.7892 -198.2349 -26.7561 -3.0219 0.9463

JOB |

Energies

Energy Value Units
SCF Done: -2014.99332886 Eh

Energy Value Units
HF -2014.9933289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8882 2.1643 3.7855 7.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5973 -222.7892 -198.2349 -26.7561 -3.0219 0.9463

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2015.10377056 Eh

Energy Value Units
HF -2015.1037706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7419 2.1468 3.7324 7.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8363 -222.3956 -197.2997 -26.3056 -2.8210 0.7492

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