GENERAL INFO

Title: Flucycloxuron_Z_CONF396_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344312
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: -2014.99796493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5669 4.6872 6.8654 8.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7248 -218.4547 -189.1011 -16.9728 24.7170 -2.6808

JOB |

Energies

Energy Value Units
SCF Done: -2014.99796493 Eh
Zero-point correction 0.405380 Eh
Thermal correction to Energy 0.434869 Eh
Thermal correction to Enthalpy 0.435813 Eh
Thermal correction to Gibbs Free Energy 0.343812 Eh
Sum of electronic and zero-point Energies -2014.592585 Eh
Sum of electronic and thermal Energies -2014.563096 Eh
Sum of electronic and thermal Enthalpies -2014.562152 Eh
Sum of electronic and thermal Free Energies -2014.654153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5669 4.6872 6.8654 8.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7248 -218.4547 -189.1011 -16.9728 24.7170 -2.6808

JOB |

Energies

Energy Value Units
SCF Done: -2014.99796493 Eh

Energy Value Units
HF -2014.9979649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5669 4.6872 6.8654 8.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7248 -218.4547 -189.1011 -16.9728 24.7170 -2.6808

JOB |

Energies

Energy Value Units
SCF Done: -2014.99796493 Eh

Energy Value Units
HF -2014.9979649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5669 4.6872 6.8654 8.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7248 -218.4547 -189.1011 -16.9728 24.7170 -2.6808

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2015.10791016 Eh

Energy Value Units
HF -2015.1079102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4729 4.7021 6.7988 8.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4571 -217.4528 -188.7491 -16.7216 24.0033 -2.5082

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