GENERAL INFO

Title: fluxapyroxad_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424120
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H12F5N3O
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: -1432.27822581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6270 -13.1980 6.2588 14.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3771 -140.3412 -155.6397 -19.1019 12.2371 -13.1958

JOB |

Energies

Energy Value Units
SCF Done: -1432.27822581 Eh
Zero-point correction 0.274688 Eh
Thermal correction to Energy 0.298024 Eh
Thermal correction to Enthalpy 0.298968 Eh
Thermal correction to Gibbs Free Energy 0.219599 Eh
Sum of electronic and zero-point Energies -1432.003538 Eh
Sum of electronic and thermal Energies -1431.980202 Eh
Sum of electronic and thermal Enthalpies -1431.979258 Eh
Sum of electronic and thermal Free Energies -1432.058627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6270 -13.1980 6.2588 14.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3771 -140.3412 -155.6397 -19.1019 12.2371 -13.1958

JOB |

Energies

Energy Value Units
SCF Done: -1432.27822581 Eh

Energy Value Units
HF -1432.2782258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6270 -13.1980 6.2588 14.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3771 -140.3412 -155.6397 -19.1019 12.2371 -13.1958

JOB |

Energies

Energy Value Units
SCF Done: -1432.27822581 Eh

Energy Value Units
HF -1432.2782258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6270 -13.1980 6.2588 14.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3771 -140.3412 -155.6397 -19.1019 12.2371 -13.1958

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1432.37155660 Eh

Energy Value Units
HF -1432.3715566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4366 -12.8166 6.2479 14.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2531 -139.1863 -154.8679 -18.8583 12.1040 -12.9925

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