GENERAL INFO

Title: Metaflumizone_Z_CONF48_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346772
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1893.31681783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4430 2.8654 -4.1867 13.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.7794 -230.7686 -197.2952 13.4988 -16.3478 2.8076

JOB |

Energies

Energy Value Units
SCF Done: -1893.31681783 Eh
Zero-point correction 0.365451 Eh
Thermal correction to Energy 0.396858 Eh
Thermal correction to Enthalpy 0.397802 Eh
Thermal correction to Gibbs Free Energy 0.295173 Eh
Sum of electronic and zero-point Energies -1892.951367 Eh
Sum of electronic and thermal Energies -1892.919960 Eh
Sum of electronic and thermal Enthalpies -1892.919016 Eh
Sum of electronic and thermal Free Energies -1893.021645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4430 2.8654 -4.1867 13.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.7794 -230.7686 -197.2952 13.4988 -16.3478 2.8076

JOB |

Energies

Energy Value Units
SCF Done: -1893.31681783 Eh

Energy Value Units
HF -1893.3168178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4429 2.8654 -4.1867 13.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.7794 -230.7686 -197.2952 13.4988 -16.3478 2.8076

JOB |

Energies

Energy Value Units
SCF Done: -1893.31681783 Eh

Energy Value Units
HF -1893.3168178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4429 2.8654 -4.1867 13.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.7794 -230.7686 -197.2952 13.4988 -16.3478 2.8076

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1893.44439439 Eh

Energy Value Units
HF -1893.4443944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3801 2.8527 -4.0842 13.3448

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.9940 -230.0197 -196.4734 13.9586 -15.6738 2.5520

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