GENERAL INFO

Title: flupoxam_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372049
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2061.88982224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9598 -0.5978 6.5149 8.2098

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6935 -168.3861 -188.3426 23.1629 -10.0755 6.9943

JOB |

Energies

Energy Value Units
SCF Done: -2061.88982224 Eh
Zero-point correction 0.315454 Eh
Thermal correction to Energy 0.342604 Eh
Thermal correction to Enthalpy 0.343548 Eh
Thermal correction to Gibbs Free Energy 0.254454 Eh
Sum of electronic and zero-point Energies -2061.574369 Eh
Sum of electronic and thermal Energies -2061.547219 Eh
Sum of electronic and thermal Enthalpies -2061.546274 Eh
Sum of electronic and thermal Free Energies -2061.635369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9598 -0.5978 6.5149 8.2098

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6935 -168.3861 -188.3426 23.1629 -10.0755 6.9943

JOB |

Energies

Energy Value Units
SCF Done: -2061.88982223 Eh

Energy Value Units
HF -2061.8898222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9598 -0.5978 6.5149 8.2098

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6935 -168.3861 -188.3426 23.1629 -10.0755 6.9943

JOB |

Energies

Energy Value Units
SCF Done: -2061.88982223 Eh

Energy Value Units
HF -2061.8898222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9598 -0.5978 6.5149 8.2098

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6935 -168.3861 -188.3426 23.1629 -10.0755 6.9943

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2062.00214039 Eh

Energy Value Units
HF -2062.0021404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8978 -0.7100 6.3582 8.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.7020 -167.8739 -187.3209 22.7495 -10.2354 6.7067

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