GENERAL INFO

Title: Metaflumizone_Z_CONF50_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346771
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: -1893.31683033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4119 2.9258 -4.0987 13.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.4006 -229.5790 -197.8284 -13.8315 16.7971 0.2090

JOB |

Energies

Energy Value Units
SCF Done: -1893.31683033 Eh
Zero-point correction 0.365518 Eh
Thermal correction to Energy 0.396005 Eh
Thermal correction to Enthalpy 0.396949 Eh
Thermal correction to Gibbs Free Energy 0.297783 Eh
Sum of electronic and zero-point Energies -1892.951313 Eh
Sum of electronic and thermal Energies -1892.920826 Eh
Sum of electronic and thermal Enthalpies -1892.919882 Eh
Sum of electronic and thermal Free Energies -1893.019048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4119 2.9258 -4.0987 13.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.4006 -229.5790 -197.8284 -13.8315 16.7971 0.2090

JOB |

Energies

Energy Value Units
SCF Done: -1893.31683033 Eh

Energy Value Units
HF -1893.3168303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4119 2.9258 -4.0987 13.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.4006 -229.5790 -197.8284 -13.8315 16.7971 0.2090

JOB |

Energies

Energy Value Units
SCF Done: -1893.31683033 Eh

Energy Value Units
HF -1893.3168303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4119 2.9258 -4.0987 13.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.4006 -229.5790 -197.8284 -13.8315 16.7971 0.2090

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1893.44441568 Eh

Energy Value Units
HF -1893.4444157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3486 2.9128 -3.9929 13.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.6431 -228.8340 -196.9879 -14.3293 16.1075 0.0572

Report data Creative Commons License
This HTML file Creative Commons License