GENERAL INFO

Title: Flufenoxuron_CONF39_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344304
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H11ClF6N2O3
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: -2201.91133133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0019 2.6213 -1.6229 9.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4580 -215.8678 -193.6439 14.2566 -7.1761 3.8299

JOB |

Energies

Energy Value Units
SCF Done: -2201.91133133 Eh
Zero-point correction 0.288235 Eh
Thermal correction to Energy 0.315505 Eh
Thermal correction to Enthalpy 0.316450 Eh
Thermal correction to Gibbs Free Energy 0.226228 Eh
Sum of electronic and zero-point Energies -2201.623097 Eh
Sum of electronic and thermal Energies -2201.595826 Eh
Sum of electronic and thermal Enthalpies -2201.594882 Eh
Sum of electronic and thermal Free Energies -2201.685103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0019 2.6213 -1.6229 9.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4580 -215.8678 -193.6439 14.2566 -7.1761 3.8299

JOB |

Energies

Energy Value Units
SCF Done: -2201.91133133 Eh

Energy Value Units
HF -2201.9113313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0019 2.6213 -1.6229 9.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4580 -215.8678 -193.6439 14.2566 -7.1761 3.8299

JOB |

Energies

Energy Value Units
SCF Done: -2201.91133133 Eh

Energy Value Units
HF -2201.9113313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0019 2.6213 -1.6229 9.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4580 -215.8678 -193.6439 14.2566 -7.1761 3.8299

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2202.03453032 Eh

Energy Value Units
HF -2202.0345303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8423 2.5689 -1.5220 9.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0418 -214.3168 -192.4600 13.7342 -7.1083 3.8398

Report data Creative Commons License
This HTML file Creative Commons License