GENERAL INFO

Title: Noviflumuron_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344244
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H7Cl2F9N2O3
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: -2806.86652586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1623 2.2666 -0.3648 10.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2123 -213.4266 -200.5112 -5.6322 14.1397 -4.5107

JOB |

Energies

Energy Value Units
SCF Done: -2806.86652586 Eh
Zero-point correction 0.231760 Eh
Thermal correction to Energy 0.261230 Eh
Thermal correction to Enthalpy 0.262174 Eh
Thermal correction to Gibbs Free Energy 0.166553 Eh
Sum of electronic and zero-point Energies -2806.634766 Eh
Sum of electronic and thermal Energies -2806.605296 Eh
Sum of electronic and thermal Enthalpies -2806.604352 Eh
Sum of electronic and thermal Free Energies -2806.699973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1623 2.2666 -0.3648 10.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2123 -213.4266 -200.5112 -5.6322 14.1397 -4.5107

JOB |

Energies

Energy Value Units
SCF Done: -2806.86652586 Eh

Energy Value Units
HF -2806.8665259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1623 2.2666 -0.3648 10.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2123 -213.4266 -200.5112 -5.6322 14.1397 -4.5107

JOB |

Energies

Energy Value Units
SCF Done: -2806.86652586 Eh

Energy Value Units
HF -2806.8665259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1623 2.2666 -0.3648 10.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2123 -213.4266 -200.5112 -5.6322 14.1397 -4.5107

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2807.00393661 Eh

Energy Value Units
HF -2807.0039366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9674 2.0613 -0.3708 10.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7900 -211.9782 -198.9601 -5.2075 13.6023 -4.5769

Report data Creative Commons License
This HTML file Creative Commons License