GENERAL INFO

Title: Noviflumuron_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344239
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: -2806.85715630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6237 0.0395 -1.3384 10.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6368 -211.7379 -202.0372 20.3932 -17.4837 -0.0171

JOB |

Energies

Energy Value Units
SCF Done: -2806.85715630 Eh
Zero-point correction 0.231443 Eh
Thermal correction to Energy 0.260897 Eh
Thermal correction to Enthalpy 0.261842 Eh
Thermal correction to Gibbs Free Energy 0.166889 Eh
Sum of electronic and zero-point Energies -2806.625714 Eh
Sum of electronic and thermal Energies -2806.596259 Eh
Sum of electronic and thermal Enthalpies -2806.595315 Eh
Sum of electronic and thermal Free Energies -2806.690267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6237 0.0395 -1.3384 10.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6368 -211.7379 -202.0372 20.3932 -17.4837 -0.0171

JOB |

Energies

Energy Value Units
SCF Done: -2806.85715630 Eh

Energy Value Units
HF -2806.8571563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6237 0.0395 -1.3384 10.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6368 -211.7379 -202.0372 20.3932 -17.4837 -0.0171

JOB |

Energies

Energy Value Units
SCF Done: -2806.85715630 Eh

Energy Value Units
HF -2806.8571563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6237 0.0395 -1.3384 10.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6368 -211.7379 -202.0372 20.3932 -17.4837 -0.0171

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2806.99399311 Eh

Energy Value Units
HF -2806.9939931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4229 0.1212 -1.3107 10.5057

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9799 -210.3770 -200.4329 19.8954 -16.7513 0.2837

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