GENERAL INFO

Title: Metaflumizone_E_CONF60_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346793
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H16F6N4O2
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: -1893.32687839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3078 5.9507 -3.2988 11.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5148 -269.3806 -211.2730 23.0730 -16.5225 26.8606

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Energies

Energy Value Units
SCF Done: -1893.32687839 Eh
Zero-point correction 0.366547 Eh
Thermal correction to Energy 0.397575 Eh
Thermal correction to Enthalpy 0.398520 Eh
Thermal correction to Gibbs Free Energy 0.297603 Eh
Sum of electronic and zero-point Energies -1892.960331 Eh
Sum of electronic and thermal Energies -1892.929303 Eh
Sum of electronic and thermal Enthalpies -1892.928359 Eh
Sum of electronic and thermal Free Energies -1893.029275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3078 5.9507 -3.2988 11.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5149 -269.3806 -211.2730 23.0730 -16.5225 26.8606

JOB |

Energies

Energy Value Units
SCF Done: -1893.32687839 Eh

Energy Value Units
HF -1893.3268784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3078 5.9507 -3.2988 11.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5149 -269.3806 -211.2730 23.0730 -16.5225 26.8606

JOB |

Energies

Energy Value Units
SCF Done: -1893.32687839 Eh

Energy Value Units
HF -1893.3268784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3078 5.9507 -3.2988 11.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5149 -269.3806 -211.2730 23.0730 -16.5225 26.8606

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1893.45487356 Eh

Energy Value Units
HF -1893.4548736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0394 6.0591 -3.2985 11.3711

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.9037 -268.2511 -210.4042 23.1634 -16.6558 26.5714

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