GENERAL INFO

Title: fluxapyroxad_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250966
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H12F5N3O
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: -1432.28228126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3045 -7.3349 -9.9178 12.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5843 -154.4660 -151.0361 -4.1861 30.2084 13.2053

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Energies

Energy Value Units
SCF Done: -1432.28228126 Eh
Zero-point correction 0.274838 Eh
Thermal correction to Energy 0.297205 Eh
Thermal correction to Enthalpy 0.298150 Eh
Thermal correction to Gibbs Free Energy 0.221518 Eh
Sum of electronic and zero-point Energies -1432.007443 Eh
Sum of electronic and thermal Energies -1431.985076 Eh
Sum of electronic and thermal Enthalpies -1431.984132 Eh
Sum of electronic and thermal Free Energies -1432.060764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3045 -7.3349 -9.9178 12.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5843 -154.4660 -151.0361 -4.1861 30.2084 13.2053

JOB |

Energies

Energy Value Units
SCF Done: -1432.28228126 Eh

Energy Value Units
HF -1432.2822813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3045 -7.3349 -9.9178 12.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5843 -154.4660 -151.0361 -4.1861 30.2084 13.2053

JOB |

Energies

Energy Value Units
SCF Done: -1432.28228126 Eh

Energy Value Units
HF -1432.2822813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3045 -7.3349 -9.9178 12.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5843 -154.4660 -151.0361 -4.1861 30.2084 13.2053

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1432.37605640 Eh

Energy Value Units
HF -1432.3760564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1371 -7.0416 -9.7614 12.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0664 -153.1651 -150.1449 -3.6909 29.5836 12.8876

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