GENERAL INFO

Title: Hexaflumuron_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344284
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H8Cl2F6N2O3
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: -2469.72787763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3502 -1.9239 -1.6118 11.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7856 -189.9961 -180.8917 15.2406 18.2997 0.0420

JOB |

Energies

Energy Value Units
SCF Done: -2469.72787763 Eh
Zero-point correction 0.227659 Eh
Thermal correction to Energy 0.253551 Eh
Thermal correction to Enthalpy 0.254495 Eh
Thermal correction to Gibbs Free Energy 0.166871 Eh
Sum of electronic and zero-point Energies -2469.500218 Eh
Sum of electronic and thermal Energies -2469.474326 Eh
Sum of electronic and thermal Enthalpies -2469.473382 Eh
Sum of electronic and thermal Free Energies -2469.561007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3502 -1.9239 -1.6118 11.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7856 -189.9961 -180.8917 15.2406 18.2997 0.0420

JOB |

Energies

Energy Value Units
SCF Done: -2469.72787763 Eh

Energy Value Units
HF -2469.7278776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3502 -1.9239 -1.6118 11.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7856 -189.9961 -180.8917 15.2406 18.2997 0.0420

JOB |

Energies

Energy Value Units
SCF Done: -2469.72787763 Eh

Energy Value Units
HF -2469.7278776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3502 -1.9239 -1.6118 11.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7856 -189.9961 -180.8917 15.2406 18.2997 0.0420

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2469.84230457 Eh

Energy Value Units
HF -2469.8423046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0802 -1.8824 -1.5675 11.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0139 -188.9687 -179.5818 14.8200 17.6387 -0.3197

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