GENERAL INFO

Title: Metaflumizone_Z_CONF80_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346769
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: -1893.31541280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6155 2.8554 9.5868 10.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.5981 -224.9883 -199.9342 -36.0206 49.2543 4.9179

JOB |

Energies

Energy Value Units
SCF Done: -1893.31541280 Eh
Zero-point correction 0.365534 Eh
Thermal correction to Energy 0.396925 Eh
Thermal correction to Enthalpy 0.397869 Eh
Thermal correction to Gibbs Free Energy 0.293934 Eh
Sum of electronic and zero-point Energies -1892.949879 Eh
Sum of electronic and thermal Energies -1892.918488 Eh
Sum of electronic and thermal Enthalpies -1892.917544 Eh
Sum of electronic and thermal Free Energies -1893.021479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6155 2.8554 9.5868 10.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.5981 -224.9883 -199.9342 -36.0206 49.2543 4.9179

JOB |

Energies

Energy Value Units
SCF Done: -1893.31541280 Eh

Energy Value Units
HF -1893.3154128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6155 2.8554 9.5868 10.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.5982 -224.9883 -199.9342 -36.0206 49.2543 4.9179

JOB |

Energies

Energy Value Units
SCF Done: -1893.31541280 Eh

Energy Value Units
HF -1893.3154128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6155 2.8554 9.5868 10.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.5981 -224.9883 -199.9342 -36.0206 49.2543 4.9179

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1893.44302541 Eh

Energy Value Units
HF -1893.4430254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4597 2.8276 9.4374 10.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.3234 -224.0165 -199.1596 -36.1947 48.9334 5.1662

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