GENERAL INFO

Title: Flucycloxuron_E_CONF360_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344324
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: -2014.99513778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4286 -0.8501 4.1680 8.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3531 -216.5856 -195.9316 -14.4606 -0.9261 0.3546

JOB |

Energies

Energy Value Units
SCF Done: -2014.99513778 Eh
Zero-point correction 0.405212 Eh
Thermal correction to Energy 0.435083 Eh
Thermal correction to Enthalpy 0.436028 Eh
Thermal correction to Gibbs Free Energy 0.339254 Eh
Sum of electronic and zero-point Energies -2014.589926 Eh
Sum of electronic and thermal Energies -2014.560054 Eh
Sum of electronic and thermal Enthalpies -2014.559110 Eh
Sum of electronic and thermal Free Energies -2014.655884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4286 -0.8501 4.1680 8.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3531 -216.5856 -195.9316 -14.4606 -0.9261 0.3546

JOB |

Energies

Energy Value Units
SCF Done: -2014.99513778 Eh

Energy Value Units
HF -2014.9951378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4286 -0.8501 4.1680 8.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3531 -216.5856 -195.9316 -14.4606 -0.9261 0.3546

JOB |

Energies

Energy Value Units
SCF Done: -2014.99513778 Eh

Energy Value Units
HF -2014.9951378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4286 -0.8501 4.1680 8.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3531 -216.5856 -195.9316 -14.4606 -0.9261 0.3546

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2015.10554894 Eh

Energy Value Units
HF -2015.1055489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2552 -0.8638 4.1133 8.3847

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8890 -216.1425 -195.0781 -13.9972 -0.5748 0.2661

Report data Creative Commons License
This HTML file Creative Commons License