GENERAL INFO

Title: Flucycloxuron_Z_CONF126_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344317
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: -2015.00421253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8843 0.0709 3.7138 6.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2753 -203.5696 -210.4463 -37.5988 7.0473 0.6566

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Energies

Energy Value Units
SCF Done: -2015.00421253 Eh
Zero-point correction 0.405327 Eh
Thermal correction to Energy 0.435322 Eh
Thermal correction to Enthalpy 0.436267 Eh
Thermal correction to Gibbs Free Energy 0.337636 Eh
Sum of electronic and zero-point Energies -2014.598885 Eh
Sum of electronic and thermal Energies -2014.568890 Eh
Sum of electronic and thermal Enthalpies -2014.567946 Eh
Sum of electronic and thermal Free Energies -2014.666576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8843 0.0709 3.7138 6.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2753 -203.5697 -210.4463 -37.5988 7.0473 0.6566

JOB |

Energies

Energy Value Units
SCF Done: -2015.00421253 Eh

Energy Value Units
HF -2015.0042125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8843 0.0709 3.7138 6.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2753 -203.5697 -210.4463 -37.5988 7.0473 0.6566

JOB |

Energies

Energy Value Units
SCF Done: -2015.00421253 Eh

Energy Value Units
HF -2015.0042125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8843 0.0709 3.7138 6.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2753 -203.5697 -210.4463 -37.5988 7.0473 0.6566

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2015.11513625 Eh

Energy Value Units
HF -2015.1151363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7632 -0.0097 3.7107 6.8545

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5677 -202.8825 -209.8328 -37.0862 7.0193 0.4824

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