GENERAL INFO

Title: Hexaflumuron_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344287
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: -2469.72773216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4681 0.3772 2.0013 10.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4596 -192.8232 -178.6818 4.9410 11.0117 -0.9689

JOB |

Energies

Energy Value Units
SCF Done: -2469.72773216 Eh
Zero-point correction 0.227488 Eh
Thermal correction to Energy 0.252527 Eh
Thermal correction to Enthalpy 0.253471 Eh
Thermal correction to Gibbs Free Energy 0.169172 Eh
Sum of electronic and zero-point Energies -2469.500245 Eh
Sum of electronic and thermal Energies -2469.475205 Eh
Sum of electronic and thermal Enthalpies -2469.474261 Eh
Sum of electronic and thermal Free Energies -2469.558560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4681 0.3772 2.0013 10.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4596 -192.8232 -178.6818 4.9410 11.0117 -0.9689

JOB |

Energies

Energy Value Units
SCF Done: -2469.72773216 Eh

Energy Value Units
HF -2469.7277322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4681 0.3772 2.0013 10.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4596 -192.8232 -178.6818 4.9410 11.0117 -0.9689

JOB |

Energies

Energy Value Units
SCF Done: -2469.72773216 Eh

Energy Value Units
HF -2469.7277322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4681 0.3772 2.0013 10.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4596 -192.8232 -178.6818 4.9410 11.0117 -0.9689

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2469.84210404 Eh

Energy Value Units
HF -2469.842104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2281 0.4083 1.9259 10.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1676 -191.7662 -177.3915 4.9617 10.4019 -1.2578

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