GENERAL INFO

Title: Flucycloxuron_E_CONF249_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344332
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2015.00400709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9746 1.8429 3.3888 7.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5050 -222.5225 -197.7566 -24.4821 -5.7230 1.9157

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Energies

Energy Value Units
SCF Done: -2015.00400709 Eh
Zero-point correction 0.405211 Eh
Thermal correction to Energy 0.435274 Eh
Thermal correction to Enthalpy 0.436218 Eh
Thermal correction to Gibbs Free Energy 0.336825 Eh
Sum of electronic and zero-point Energies -2014.598797 Eh
Sum of electronic and thermal Energies -2014.568733 Eh
Sum of electronic and thermal Enthalpies -2014.567789 Eh
Sum of electronic and thermal Free Energies -2014.667182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9746 1.8429 3.3888 7.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5050 -222.5225 -197.7566 -24.4821 -5.7230 1.9157

JOB |

Energies

Energy Value Units
SCF Done: -2015.00400709 Eh

Energy Value Units
HF -2015.0040071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9746 1.8429 3.3888 7.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5050 -222.5225 -197.7566 -24.4821 -5.7230 1.9157

JOB |

Energies

Energy Value Units
SCF Done: -2015.00400709 Eh

Energy Value Units
HF -2015.0040071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9746 1.8429 3.3888 7.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5050 -222.5225 -197.7566 -24.4821 -5.7230 1.9157

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2015.11496606 Eh

Energy Value Units
HF -2015.1149661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8242 1.8292 3.3366 6.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7268 -222.1534 -196.7617 -24.0596 -5.4353 1.7674

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