GENERAL INFO

Title: Metaflumizone_Z_CONF43_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346773
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: -1893.31686309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0539 2.1568 4.2547 12.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.6733 -228.3051 -196.4058 -10.7419 -16.2951 -3.8716

JOB |

Energies

Energy Value Units
SCF Done: -1893.31686309 Eh
Zero-point correction 0.365716 Eh
Thermal correction to Energy 0.397025 Eh
Thermal correction to Enthalpy 0.397970 Eh
Thermal correction to Gibbs Free Energy 0.295953 Eh
Sum of electronic and zero-point Energies -1892.951147 Eh
Sum of electronic and thermal Energies -1892.919838 Eh
Sum of electronic and thermal Enthalpies -1892.918893 Eh
Sum of electronic and thermal Free Energies -1893.020910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0539 2.1568 4.2547 12.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.6733 -228.3051 -196.4058 -10.7419 -16.2951 -3.8716

JOB |

Energies

Energy Value Units
SCF Done: -1893.31686309 Eh

Energy Value Units
HF -1893.3168631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0539 2.1568 4.2547 12.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.6733 -228.3051 -196.4058 -10.7419 -16.2951 -3.8716

JOB |

Energies

Energy Value Units
SCF Done: -1893.31686309 Eh

Energy Value Units
HF -1893.3168631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0539 2.1568 4.2547 12.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.6733 -228.3051 -196.4058 -10.7419 -16.2951 -3.8716

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1893.44444346 Eh

Energy Value Units
HF -1893.4444435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0059 2.1650 4.1478 12.8854

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.7439 -227.6409 -195.5335 -11.2724 -16.0011 -3.6499

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