GENERAL INFO

Title: Flucycloxuron_Z_CONF95_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344315
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: -2015.00422559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2454 0.1734 3.6027 7.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4884 -203.2913 -210.2332 34.5911 -11.4638 -0.4406

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Energies

Energy Value Units
SCF Done: -2015.00422559 Eh
Zero-point correction 0.405323 Eh
Thermal correction to Energy 0.435312 Eh
Thermal correction to Enthalpy 0.436256 Eh
Thermal correction to Gibbs Free Energy 0.337817 Eh
Sum of electronic and zero-point Energies -2014.598903 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 -2014.666409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2454 0.1734 3.6027 7.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4884 -203.2913 -210.2332 34.5911 -11.4638 -0.4406

JOB |

Energies

Energy Value Units
SCF Done: -2015.00422559 Eh

Energy Value Units
HF -2015.0042256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2454 0.1734 3.6027 7.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4884 -203.2913 -210.2332 34.5911 -11.4638 -0.4406

JOB |

Energies

Energy Value Units
SCF Done: -2015.00422559 Eh

Energy Value Units
HF -2015.0042256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2454 0.1734 3.6027 7.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4884 -203.2913 -210.2332 34.5911 -11.4638 -0.4406

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2015.11515447 Eh

Energy Value Units
HF -2015.1151545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1287 0.0738 3.6031 7.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6961 -202.8325 -209.4196 34.0644 -11.5685 -0.3069

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