GENERAL INFO

Title: Flucycloxuron_Z_CONF103_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344319
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: -2015.00422569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2453 0.1722 3.6033 7.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4893 -203.2958 -210.2212 34.5938 -11.4595 -0.4190

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Energies

Energy Value Units
SCF Done: -2015.00422569 Eh
Zero-point correction 0.405321 Eh
Thermal correction to Energy 0.435311 Eh
Thermal correction to Enthalpy 0.436255 Eh
Thermal correction to Gibbs Free Energy 0.337780 Eh
Sum of electronic and zero-point Energies -2014.598905 Eh
Sum of electronic and thermal Energies -2014.568914 Eh
Sum of electronic and thermal Enthalpies -2014.567970 Eh
Sum of electronic and thermal Free Energies -2014.666445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2453 0.1722 3.6033 7.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4893 -203.2958 -210.2212 34.5938 -11.4595 -0.4190

JOB |

Energies

Energy Value Units
SCF Done: -2015.00422569 Eh

Energy Value Units
HF -2015.0042257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2453 0.1722 3.6033 7.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4893 -203.2958 -210.2212 34.5938 -11.4595 -0.4190

JOB |

Energies

Energy Value Units
SCF Done: -2015.00422569 Eh

Energy Value Units
HF -2015.0042257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2453 0.1722 3.6033 7.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4893 -203.2958 -210.2212 34.5938 -11.4595 -0.4190

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2015.11515580 Eh

Energy Value Units
HF -2015.1151558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1287 0.0726 3.6036 7.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6961 -202.8374 -209.4077 34.0671 -11.5645 -0.2861

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