GENERAL INFO

Title: fluopicolide_CONF34_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397325
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H8Cl3F3N2O
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: -2403.59355378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1213 -5.0128 -0.0448 5.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8350 -157.7781 -153.9389 36.4078 -0.4115 0.0924

JOB |

Energies

Energy Value Units
SCF Done: -2403.59355378 Eh
Zero-point correction 0.199364 Eh
Thermal correction to Energy 0.220108 Eh
Thermal correction to Enthalpy 0.221052 Eh
Thermal correction to Gibbs Free Energy 0.145359 Eh
Sum of electronic and zero-point Energies -2403.394190 Eh
Sum of electronic and thermal Energies -2403.373446 Eh
Sum of electronic and thermal Enthalpies -2403.372502 Eh
Sum of electronic and thermal Free Energies -2403.448195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1213 -5.0128 -0.0448 5.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8350 -157.7781 -153.9389 36.4078 -0.4115 0.0924

JOB |

Energies

Energy Value Units
SCF Done: -2403.59355378 Eh

Energy Value Units
HF -2403.5935538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1213 -5.0128 -0.0448 5.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8350 -157.7781 -153.9389 36.4078 -0.4115 0.0924

JOB |

Energies

Energy Value Units
SCF Done: -2403.59355378 Eh

Energy Value Units
HF -2403.5935538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1213 -5.0128 -0.0448 5.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8350 -157.7781 -153.9389 36.4078 -0.4115 0.0924

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2403.67787447 Eh

Energy Value Units
HF -2403.6778745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1654 -5.0551 -0.0436 5.1879

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8866 -157.1562 -153.2553 35.5206 -0.4057 0.0887

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