GENERAL INFO

Title: Flucycloxuron_E_CONF256_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344330
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: -2015.00378337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5350 1.7661 3.3620 6.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6083 -221.0963 -198.8183 27.3183 4.1201 1.3677

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Energies

Energy Value Units
SCF Done: -2015.00378337 Eh
Zero-point correction 0.404985 Eh
Thermal correction to Energy 0.435136 Eh
Thermal correction to Enthalpy 0.436080 Eh
Thermal correction to Gibbs Free Energy 0.335851 Eh
Sum of electronic and zero-point Energies -2014.598799 Eh
Sum of electronic and thermal Energies -2014.568648 Eh
Sum of electronic and thermal Enthalpies -2014.567704 Eh
Sum of electronic and thermal Free Energies -2014.667933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5350 1.7661 3.3620 6.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6083 -221.0963 -198.8183 27.3183 4.1201 1.3677

JOB |

Energies

Energy Value Units
SCF Done: -2015.00378337 Eh

Energy Value Units
HF -2015.0037834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5350 1.7661 3.3620 6.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6083 -221.0963 -198.8183 27.3183 4.1201 1.3677

JOB |

Energies

Energy Value Units
SCF Done: -2015.00378337 Eh

Energy Value Units
HF -2015.0037834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5350 1.7661 3.3620 6.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6083 -221.0963 -198.8183 27.3183 4.1201 1.3677

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2015.11474251 Eh

Energy Value Units
HF -2015.1147425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3886 1.7552 3.3198 6.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9622 -220.6869 -197.8829 26.8235 3.9034 1.1247

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