GENERAL INFO

Title: fluxapyroxad_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250964
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

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Energies

Energy Value Units
SCF Done: -1432.28237681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4457 -12.9236 5.1486 13.9863

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7718 -143.4835 -156.1158 -18.3719 12.9810 -11.7901

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Energies

Energy Value Units
SCF Done: -1432.28237681 Eh
Zero-point correction 0.274652 Eh
Thermal correction to Energy 0.298041 Eh
Thermal correction to Enthalpy 0.298986 Eh
Thermal correction to Gibbs Free Energy 0.218742 Eh
Sum of electronic and zero-point Energies -1432.007725 Eh
Sum of electronic and thermal Energies -1431.984335 Eh
Sum of electronic and thermal Enthalpies -1431.983391 Eh
Sum of electronic and thermal Free Energies -1432.063635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4457 -12.9236 5.1486 13.9863

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7718 -143.4835 -156.1158 -18.3719 12.9810 -11.7901

JOB |

Energies

Energy Value Units
SCF Done: -1432.28237681 Eh

Energy Value Units
HF -1432.2823768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4457 -12.9236 5.1486 13.9863

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7718 -143.4835 -156.1158 -18.3719 12.9810 -11.7901

JOB |

Energies

Energy Value Units
SCF Done: -1432.28237681 Eh

Energy Value Units
HF -1432.2823768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4457 -12.9236 5.1486 13.9863

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7718 -143.4835 -156.1158 -18.3719 12.9810 -11.7901

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1432.37613621 Eh

Energy Value Units
HF -1432.3761362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2873 -12.5064 5.1310 13.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7255 -142.3733 -155.3214 -18.1817 12.8239 -11.5611

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