GENERAL INFO

Title: Hexaflumuron_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344290
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: -2469.73684506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9126 1.1118 -1.0542 11.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7602 -190.3689 -181.7921 -8.9298 9.6112 -2.0548

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Energies

Energy Value Units
SCF Done: -2469.73684506 Eh
Zero-point correction 0.227718 Eh
Thermal correction to Energy 0.253655 Eh
Thermal correction to Enthalpy 0.254599 Eh
Thermal correction to Gibbs Free Energy 0.166534 Eh
Sum of electronic and zero-point Energies -2469.509127 Eh
Sum of electronic and thermal Energies -2469.483190 Eh
Sum of electronic and thermal Enthalpies -2469.482246 Eh
Sum of electronic and thermal Free Energies -2469.570312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9126 1.1118 -1.0542 11.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7602 -190.3689 -181.7921 -8.9298 9.6112 -2.0548

JOB |

Energies

Energy Value Units
SCF Done: -2469.73684506 Eh

Energy Value Units
HF -2469.7368451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9126 1.1118 -1.0542 11.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7602 -190.3689 -181.7921 -8.9298 9.6112 -2.0548

JOB |

Energies

Energy Value Units
SCF Done: -2469.73684506 Eh

Energy Value Units
HF -2469.7368451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9126 1.1118 -1.0542 11.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7602 -190.3689 -181.7921 -8.9298 9.6112 -2.0548

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2469.85175840 Eh

Energy Value Units
HF -2469.8517584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6426 1.0141 -1.0286 10.7401

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0990 -189.3503 -180.3726 -8.3677 9.2099 -2.2796

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