GENERAL INFO

Title: Flucycloxuron_E_CONF241_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344327
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: -2014.99517782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4102 1.0178 4.4758 8.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3841 -214.0691 -196.5868 -16.7079 1.4631 7.1756

JOB |

Energies

Energy Value Units
SCF Done: -2014.99517782 Eh
Zero-point correction 0.404913 Eh
Thermal correction to Energy 0.434860 Eh
Thermal correction to Enthalpy 0.435804 Eh
Thermal correction to Gibbs Free Energy 0.338505 Eh
Sum of electronic and zero-point Energies -2014.590265 Eh
Sum of electronic and thermal Energies -2014.560318 Eh
Sum of electronic and thermal Enthalpies -2014.559374 Eh
Sum of electronic and thermal Free Energies -2014.656673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4102 1.0178 4.4758 8.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3841 -214.0691 -196.5868 -16.7079 1.4631 7.1756

JOB |

Energies

Energy Value Units
SCF Done: -2014.99517782 Eh

Energy Value Units
HF -2014.9951778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4102 1.0178 4.4758 8.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3841 -214.0691 -196.5868 -16.7079 1.4631 7.1756

JOB |

Energies

Energy Value Units
SCF Done: -2014.99517782 Eh

Energy Value Units
HF -2014.9951778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4102 1.0178 4.4758 8.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3841 -214.0691 -196.5868 -16.7079 1.4631 7.1756

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2015.10555437 Eh

Energy Value Units
HF -2015.1055544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2350 0.9830 4.4362 8.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8296 -213.3948 -196.0716 -16.0026 1.6427 7.4235

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