GENERAL INFO

Title: Metaflumizone_E_CONF97_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346785
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: -1893.31684901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1207 -8.3277 -5.9625 11.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.7714 -241.7103 -214.9403 3.7101 22.5740 -24.1413

JOB |

Energies

Energy Value Units
SCF Done: -1893.31684901 Eh
Zero-point correction 0.366183 Eh
Thermal correction to Energy 0.397312 Eh
Thermal correction to Enthalpy 0.398256 Eh
Thermal correction to Gibbs Free Energy 0.296786 Eh
Sum of electronic and zero-point Energies -1892.950666 Eh
Sum of electronic and thermal Energies -1892.919537 Eh
Sum of electronic and thermal Enthalpies -1892.918593 Eh
Sum of electronic and thermal Free Energies -1893.020063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1207 -8.3277 -5.9625 11.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.7714 -241.7103 -214.9403 3.7101 22.5740 -24.1413

JOB |

Energies

Energy Value Units
SCF Done: -1893.31684901 Eh

Energy Value Units
HF -1893.316849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1207 -8.3277 -5.9625 11.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.7714 -241.7103 -214.9403 3.7101 22.5740 -24.1413

JOB |

Energies

Energy Value Units
SCF Done: -1893.31684901 Eh

Energy Value Units
HF -1893.316849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1207 -8.3277 -5.9625 11.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.7714 -241.7103 -214.9403 3.7101 22.5740 -24.1413

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1893.44448155 Eh

Energy Value Units
HF -1893.4444816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0830 -8.3542 -5.9165 11.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.3306 -241.5587 -213.9682 3.8940 22.4722 -24.0422

Report data Creative Commons License
This HTML file Creative Commons License