GENERAL INFO

Title: Hexaflumuron_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344292
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2469.73671269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1182 0.2835 1.9857 10.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7568 -191.8108 -178.7945 4.7874 9.4557 -0.9427

JOB |

Energies

Energy Value Units
SCF Done: -2469.73671269 Eh
Zero-point correction 0.227834 Eh
Thermal correction to Energy 0.253694 Eh
Thermal correction to Enthalpy 0.254638 Eh
Thermal correction to Gibbs Free Energy 0.167378 Eh
Sum of electronic and zero-point Energies -2469.508879 Eh
Sum of electronic and thermal Energies -2469.483019 Eh
Sum of electronic and thermal Enthalpies -2469.482074 Eh
Sum of electronic and thermal Free Energies -2469.569335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1182 0.2835 1.9857 10.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7568 -191.8108 -178.7945 4.7874 9.4557 -0.9427

JOB |

Energies

Energy Value Units
SCF Done: -2469.73671269 Eh

Energy Value Units
HF -2469.7367127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1182 0.2835 1.9857 10.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7568 -191.8108 -178.7945 4.7874 9.4557 -0.9427

JOB |

Energies

Energy Value Units
SCF Done: -2469.73671269 Eh

Energy Value Units
HF -2469.7367127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1182 0.2835 1.9857 10.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7568 -191.8108 -178.7945 4.7874 9.4557 -0.9427

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2469.85156362 Eh

Energy Value Units
HF -2469.8515636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8785 0.3157 1.9120 10.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5111 -190.7456 -177.4942 4.7615 8.8487 -1.2245

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