GENERAL INFO

Title: Noviflumuron_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344238
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2806.85624563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3985 2.6578 -0.1698 10.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8186 -213.9607 -201.0434 -6.5806 13.6589 -4.6028

JOB |

Energies

Energy Value Units
SCF Done: -2806.85624562 Eh
Zero-point correction 0.231672 Eh
Thermal correction to Energy 0.261067 Eh
Thermal correction to Enthalpy 0.262011 Eh
Thermal correction to Gibbs Free Energy 0.167511 Eh
Sum of electronic and zero-point Energies -2806.624573 Eh
Sum of electronic and thermal Energies -2806.595179 Eh
Sum of electronic and thermal Enthalpies -2806.594235 Eh
Sum of electronic and thermal Free Energies -2806.688735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3985 2.6578 -0.1698 10.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8186 -213.9607 -201.0434 -6.5806 13.6589 -4.6028

JOB |

Energies

Energy Value Units
SCF Done: -2806.85624563 Eh

Energy Value Units
HF -2806.8562456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3985 2.6578 -0.1698 10.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8186 -213.9607 -201.0434 -6.5806 13.6589 -4.6028

JOB |

Energies

Energy Value Units
SCF Done: -2806.85624563 Eh

Energy Value Units
HF -2806.8562456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3985 2.6578 -0.1698 10.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8186 -213.9607 -201.0434 -6.5806 13.6589 -4.6028

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2806.99315526 Eh

Energy Value Units
HF -2806.9931553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2019 2.4464 -0.1922 10.4929

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3869 -212.5733 -199.4597 -6.1305 13.2318 -4.6941

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