GENERAL INFO

Title: Flucycloxuron_E_CONF358_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344325
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: -2014.99513769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4266 -0.8495 4.1679 8.5584

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3407 -216.5877 -195.9288 -14.4697 -0.9178 0.3541

JOB |

Energies

Energy Value Units
SCF Done: -2014.99513769 Eh
Zero-point correction 0.405212 Eh
Thermal correction to Energy 0.435084 Eh
Thermal correction to Enthalpy 0.436028 Eh
Thermal correction to Gibbs Free Energy 0.339247 Eh
Sum of electronic and zero-point Energies -2014.589926 Eh
Sum of electronic and thermal Energies -2014.560053 Eh
Sum of electronic and thermal Enthalpies -2014.559109 Eh
Sum of electronic and thermal Free Energies -2014.655891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4266 -0.8495 4.1679 8.5584

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3407 -216.5877 -195.9288 -14.4697 -0.9178 0.3541

JOB |

Energies

Energy Value Units
SCF Done: -2014.99513769 Eh

Energy Value Units
HF -2014.9951377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4266 -0.8495 4.1679 8.5584

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3407 -216.5877 -195.9288 -14.4697 -0.9178 0.3541

JOB |

Energies

Energy Value Units
SCF Done: -2014.99513769 Eh

Energy Value Units
HF -2014.9951377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4266 -0.8495 4.1679 8.5584

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3407 -216.5877 -195.9288 -14.4697 -0.9178 0.3541

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2015.10554951 Eh

Energy Value Units
HF -2015.1055495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2532 -0.8632 4.1132 8.3828

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8771 -216.1448 -195.0754 -14.0062 -0.5669 0.2656

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