GENERAL INFO

Title: Hexaflumuron_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344288
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: -2469.73664025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1260 -0.9982 1.3821 10.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5927 -191.4951 -179.7311 8.5739 -10.0580 -2.1436

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Energies

Energy Value Units
SCF Done: -2469.73664025 Eh
Zero-point correction 0.227762 Eh
Thermal correction to Energy 0.253684 Eh
Thermal correction to Enthalpy 0.254628 Eh
Thermal correction to Gibbs Free Energy 0.166974 Eh
Sum of electronic and zero-point Energies -2469.508878 Eh
Sum of electronic and thermal Energies -2469.482956 Eh
Sum of electronic and thermal Enthalpies -2469.482012 Eh
Sum of electronic and thermal Free Energies -2469.569667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1260 -0.9982 1.3821 10.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5927 -191.4951 -179.7311 8.5739 -10.0580 -2.1436

JOB |

Energies

Energy Value Units
SCF Done: -2469.73664025 Eh

Energy Value Units
HF -2469.7366403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1260 -0.9982 1.3821 10.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5927 -191.4951 -179.7311 8.5739 -10.0580 -2.1436

JOB |

Energies

Energy Value Units
SCF Done: -2469.73664025 Eh

Energy Value Units
HF -2469.7366403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1260 -0.9982 1.3821 10.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5927 -191.4951 -179.7311 8.5739 -10.0580 -2.1436

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2469.85150622 Eh

Energy Value Units
HF -2469.8515062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8888 -0.9945 1.2865 10.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3786 -190.4219 -178.4170 8.3407 -9.5339 -2.3754

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