GENERAL INFO

Title: pyraziflumid_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423806
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H10F5N3O
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: -1431.08308941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9925 -0.4382 8.3462 9.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6731 -168.3965 -145.8109 8.3208 19.5987 2.9661

JOB |

Energies

Energy Value Units
SCF Done: -1431.08308941 Eh
Zero-point correction 0.252165 Eh
Thermal correction to Energy 0.273911 Eh
Thermal correction to Enthalpy 0.274855 Eh
Thermal correction to Gibbs Free Energy 0.198828 Eh
Sum of electronic and zero-point Energies -1430.830924 Eh
Sum of electronic and thermal Energies -1430.809178 Eh
Sum of electronic and thermal Enthalpies -1430.808234 Eh
Sum of electronic and thermal Free Energies -1430.884261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9925 -0.4382 8.3462 9.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6731 -168.3965 -145.8109 8.3208 19.5987 2.9661

JOB |

Energies

Energy Value Units
SCF Done: -1431.08308941 Eh

Energy Value Units
HF -1431.0830894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9925 -0.4382 8.3462 9.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6731 -168.3965 -145.8109 8.3208 19.5987 2.9661

JOB |

Energies

Energy Value Units
SCF Done: -1431.08308941 Eh

Energy Value Units
HF -1431.0830894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9925 -0.4382 8.3462 9.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6731 -168.3965 -145.8109 8.3208 19.5987 2.9661

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1431.17855239 Eh

Energy Value Units
HF -1431.1785524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8705 -0.2393 8.1475 9.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8452 -167.0261 -145.1786 8.0126 19.1039 2.7343

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