GENERAL INFO

Title: fluxapyroxad_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250965
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: -1432.28237685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4439 -12.9268 5.1455 13.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7730 -143.4749 -156.1200 -18.3761 12.9753 -11.7866

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Energies

Energy Value Units
SCF Done: -1432.28237685 Eh
Zero-point correction 0.274653 Eh
Thermal correction to Energy 0.298041 Eh
Thermal correction to Enthalpy 0.298985 Eh
Thermal correction to Gibbs Free Energy 0.218754 Eh
Sum of electronic and zero-point Energies -1432.007724 Eh
Sum of electronic and thermal Energies -1431.984336 Eh
Sum of electronic and thermal Enthalpies -1431.983392 Eh
Sum of electronic and thermal Free Energies -1432.063623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4439 -12.9268 5.1455 13.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7730 -143.4749 -156.1200 -18.3761 12.9753 -11.7866

JOB |

Energies

Energy Value Units
SCF Done: -1432.28237685 Eh

Energy Value Units
HF -1432.2823768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4439 -12.9268 5.1455 13.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7730 -143.4749 -156.1200 -18.3761 12.9753 -11.7866

JOB |

Energies

Energy Value Units
SCF Done: -1432.28237685 Eh

Energy Value Units
HF -1432.2823768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4439 -12.9268 5.1455 13.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7730 -143.4749 -156.1200 -18.3761 12.9753 -11.7866

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1432.37613635 Eh

Energy Value Units
HF -1432.3761364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2855 -12.5096 5.1279 13.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7266 -142.3650 -155.3256 -18.1860 12.8184 -11.5576

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