GENERAL INFO

Title: fluxapyroxad_CONF30_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250940
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: -1432.27839539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7388 11.7613 7.9857 14.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6060 -140.4848 -165.3013 9.6584 13.4977 12.1251

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Energies

Energy Value Units
SCF Done: -1432.27839539 Eh
Zero-point correction 0.274724 Eh
Thermal correction to Energy 0.298025 Eh
Thermal correction to Enthalpy 0.298969 Eh
Thermal correction to Gibbs Free Energy 0.219452 Eh
Sum of electronic and zero-point Energies -1432.003671 Eh
Sum of electronic and thermal Energies -1431.980370 Eh
Sum of electronic and thermal Enthalpies -1431.979426 Eh
Sum of electronic and thermal Free Energies -1432.058943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7388 11.7613 7.9857 14.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6061 -140.4848 -165.3013 9.6584 13.4977 12.1251

JOB |

Energies

Energy Value Units
SCF Done: -1432.27839539 Eh

Energy Value Units
HF -1432.2783954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7388 11.7613 7.9857 14.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6061 -140.4848 -165.3013 9.6584 13.4977 12.1251

JOB |

Energies

Energy Value Units
SCF Done: -1432.27839539 Eh

Energy Value Units
HF -1432.2783954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7388 11.7613 7.9857 14.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6061 -140.4848 -165.3013 9.6584 13.4977 12.1251

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1432.37178375 Eh

Energy Value Units
HF -1432.3717837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7368 11.4114 7.8954 14.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1204 -139.5354 -164.1242 10.0146 13.3693 11.9203

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