GENERAL INFO

Title: flupoxam_CONF199_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372043
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H14ClF5N4O2
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: -2061.88606543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1993 6.8065 3.1187 7.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.8677 -196.4217 -183.3543 -49.6554 5.5998 1.4900

JOB |

Energies

Energy Value Units
SCF Done: -2061.88606543 Eh
Zero-point correction 0.315138 Eh
Thermal correction to Energy 0.342476 Eh
Thermal correction to Enthalpy 0.343420 Eh
Thermal correction to Gibbs Free Energy 0.253586 Eh
Sum of electronic and zero-point Energies -2061.570927 Eh
Sum of electronic and thermal Energies -2061.543590 Eh
Sum of electronic and thermal Enthalpies -2061.542646 Eh
Sum of electronic and thermal Free Energies -2061.632479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1993 6.8065 3.1187 7.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.8677 -196.4217 -183.3543 -49.6554 5.5998 1.4900

JOB |

Energies

Energy Value Units
SCF Done: -2061.88606543 Eh

Energy Value Units
HF -2061.8860654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1993 6.8065 3.1187 7.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.8677 -196.4217 -183.3543 -49.6554 5.5998 1.4900

JOB |

Energies

Energy Value Units
SCF Done: -2061.88606543 Eh

Energy Value Units
HF -2061.8860654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1993 6.8065 3.1187 7.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.8677 -196.4217 -183.3543 -49.6554 5.5998 1.4900

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2061.99829462 Eh

Energy Value Units
HF -2061.9982946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2327 6.7304 2.9848 7.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.6336 -195.7182 -182.2342 -49.2938 5.2994 1.2280

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