GENERAL INFO

Title: Metaflumizone_E_CONF80_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346791
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

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Energies

Energy Value Units
SCF Done: -1893.32677159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1591 -7.4704 -4.5357 9.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.4020 -242.0092 -208.7765 -10.2405 -25.2441 -24.1384

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Energies

Energy Value Units
SCF Done: -1893.32677159 Eh
Zero-point correction 0.366724 Eh
Thermal correction to Energy 0.397773 Eh
Thermal correction to Enthalpy 0.398717 Eh
Thermal correction to Gibbs Free Energy 0.296978 Eh
Sum of electronic and zero-point Energies -1892.960047 Eh
Sum of electronic and thermal Energies -1892.928999 Eh
Sum of electronic and thermal Enthalpies -1892.928055 Eh
Sum of electronic and thermal Free Energies -1893.029793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1591 -7.4704 -4.5357 9.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.4020 -242.0092 -208.7765 -10.2405 -25.2441 -24.1384

JOB |

Energies

Energy Value Units
SCF Done: -1893.32677159 Eh

Energy Value Units
HF -1893.3267716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1591 -7.4704 -4.5357 9.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.4020 -242.0092 -208.7765 -10.2405 -25.2441 -24.1384

JOB |

Energies

Energy Value Units
SCF Done: -1893.32677159 Eh

Energy Value Units
HF -1893.3267716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1591 -7.4704 -4.5357 9.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.4020 -242.0092 -208.7765 -10.2405 -25.2441 -24.1384

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1893.45482384 Eh

Energy Value Units
HF -1893.4548238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1217 -7.4858 -4.4832 9.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.9410 -241.8037 -207.7496 -10.6544 -25.4311 -23.9762

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