GENERAL INFO

Title: Metaflumizone_Z_CONF44_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346777
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: -1893.32684844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5571 1.5238 3.9837 12.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.1756 -227.6275 -196.6843 -9.6317 -15.9924 -3.8266

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Energies

Energy Value Units
SCF Done: -1893.32684844 Eh
Zero-point correction 0.366108 Eh
Thermal correction to Energy 0.397302 Eh
Thermal correction to Enthalpy 0.398247 Eh
Thermal correction to Gibbs Free Energy 0.296854 Eh
Sum of electronic and zero-point Energies -1892.960741 Eh
Sum of electronic and thermal Energies -1892.929546 Eh
Sum of electronic and thermal Enthalpies -1892.928602 Eh
Sum of electronic and thermal Free Energies -1893.029994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5571 1.5238 3.9837 12.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.1756 -227.6275 -196.6843 -9.6317 -15.9924 -3.8266

JOB |

Energies

Energy Value Units
SCF Done: -1893.32684844 Eh

Energy Value Units
HF -1893.3268484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5571 1.5238 3.9837 12.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.1756 -227.6275 -196.6843 -9.6317 -15.9924 -3.8266

JOB |

Energies

Energy Value Units
SCF Done: -1893.32684844 Eh

Energy Value Units
HF -1893.3268484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5571 1.5238 3.9837 12.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.1756 -227.6275 -196.6843 -9.6317 -15.9924 -3.8266

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1893.45484000 Eh

Energy Value Units
HF -1893.45484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5057 1.5325 3.8745 12.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.1300 -226.9487 -195.7981 -10.2036 -15.6270 -3.6041

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