GENERAL INFO

Title: Flucycloxuron_Z_CONF126_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344313
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: -2014.99285605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2419 0.3478 4.0714 7.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3296 -203.2548 -209.5873 -38.8207 9.6571 0.6351

JOB |

Energies

Energy Value Units
SCF Done: -2014.99285605 Eh
Zero-point correction 0.405136 Eh
Thermal correction to Energy 0.435153 Eh
Thermal correction to Enthalpy 0.436098 Eh
Thermal correction to Gibbs Free Energy 0.337150 Eh
Sum of electronic and zero-point Energies -2014.587720 Eh
Sum of electronic and thermal Energies -2014.557703 Eh
Sum of electronic and thermal Enthalpies -2014.556759 Eh
Sum of electronic and thermal Free Energies -2014.655706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2419 0.3478 4.0714 7.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3296 -203.2548 -209.5873 -38.8207 9.6571 0.6351

JOB |

Energies

Energy Value Units
SCF Done: -2014.99285605 Eh

Energy Value Units
HF -2014.992856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2419 0.3478 4.0714 7.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3296 -203.2548 -209.5873 -38.8207 9.6571 0.6351

JOB |

Energies

Energy Value Units
SCF Done: -2014.99285605 Eh

Energy Value Units
HF -2014.992856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2419 0.3478 4.0714 7.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3296 -203.2548 -209.5873 -38.8207 9.6571 0.6351

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2015.10327148 Eh

Energy Value Units
HF -2015.1032715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1225 0.2562 4.0700 7.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5382 -202.5170 -209.0446 -38.3592 9.6250 0.4199

Report data Creative Commons License
This HTML file Creative Commons License