GENERAL INFO

Title: flupoxam_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293801
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: -2061.88982194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9587 -0.6003 6.5145 8.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6904 -168.3862 -188.3347 -23.1708 10.0684 7.0047

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Energies

Energy Value Units
SCF Done: -2061.88982194 Eh
Zero-point correction 0.315452 Eh
Thermal correction to Energy 0.342602 Eh
Thermal correction to Enthalpy 0.343546 Eh
Thermal correction to Gibbs Free Energy 0.254453 Eh
Sum of electronic and zero-point Energies -2061.574370 Eh
Sum of electronic and thermal Energies -2061.547220 Eh
Sum of electronic and thermal Enthalpies -2061.546276 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
-4.9587 -0.6003 6.5145 8.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6905 -168.3862 -188.3347 -23.1708 10.0684 7.0047

JOB |

Energies

Energy Value Units
SCF Done: -2061.88982194 Eh

Energy Value Units
HF -2061.8898219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9587 -0.6003 6.5145 8.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6904 -168.3862 -188.3347 -23.1708 10.0684 7.0047

JOB |

Energies

Energy Value Units
SCF Done: -2061.88982194 Eh

Energy Value Units
HF -2061.8898219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9587 -0.6003 6.5145 8.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6904 -168.3862 -188.3347 -23.1708 10.0684 7.0047

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2062.00213924 Eh

Energy Value Units
HF -2062.0021392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8967 -0.7125 6.3579 8.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6989 -167.8740 -187.3133 -22.7574 10.2284 6.7170

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