GENERAL INFO

Title: Metaflumizone_E_CONF81_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346786
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: -1893.31690745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1539 -8.1482 -4.5987 9.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.6603 -245.6920 -208.4816 -10.3234 -25.6248 -25.8517

JOB |

Energies

Energy Value Units
SCF Done: -1893.31690745 Eh
Zero-point correction 0.366389 Eh
Thermal correction to Energy 0.397430 Eh
Thermal correction to Enthalpy 0.398374 Eh
Thermal correction to Gibbs Free Energy 0.297382 Eh
Sum of electronic and zero-point Energies -1892.950519 Eh
Sum of electronic and thermal Energies -1892.919477 Eh
Sum of electronic and thermal Enthalpies -1892.918533 Eh
Sum of electronic and thermal Free Energies -1893.019525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1539 -8.1482 -4.5987 9.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.6603 -245.6919 -208.4816 -10.3234 -25.6248 -25.8517

JOB |

Energies

Energy Value Units
SCF Done: -1893.31690745 Eh

Energy Value Units
HF -1893.3169075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1539 -8.1482 -4.5987 9.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.6603 -245.6920 -208.4816 -10.3234 -25.6248 -25.8517

JOB |

Energies

Energy Value Units
SCF Done: -1893.31690745 Eh

Energy Value Units
HF -1893.3169075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1539 -8.1482 -4.5987 9.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.6603 -245.6919 -208.4816 -10.3234 -25.6248 -25.8517

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1893.44455606 Eh

Energy Value Units
HF -1893.4445561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1214 -8.1660 -4.5487 9.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.2792 -245.4949 -207.4654 -10.7153 -25.8814 -25.6711

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