GENERAL INFO

Title: fluxapyroxad_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250971
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: -1432.28560526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0524 0.4538 -0.7465 4.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2817 -166.1896 -157.6279 -25.7117 -8.7057 3.1416

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Energies

Energy Value Units
SCF Done: -1432.28560526 Eh
Zero-point correction 0.275207 Eh
Thermal correction to Energy 0.298411 Eh
Thermal correction to Enthalpy 0.299355 Eh
Thermal correction to Gibbs Free Energy 0.219858 Eh
Sum of electronic and zero-point Energies -1432.010398 Eh
Sum of electronic and thermal Energies -1431.987194 Eh
Sum of electronic and thermal Enthalpies -1431.986250 Eh
Sum of electronic and thermal Free Energies -1432.065748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0524 0.4538 -0.7465 4.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2817 -166.1896 -157.6279 -25.7117 -8.7057 3.1416

JOB |

Energies

Energy Value Units
SCF Done: -1432.28560525 Eh

Energy Value Units
HF -1432.2856053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0524 0.4538 -0.7465 4.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2817 -166.1896 -157.6279 -25.7117 -8.7057 3.1416

JOB |

Energies

Energy Value Units
SCF Done: -1432.28560525 Eh

Energy Value Units
HF -1432.2856053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0524 0.4538 -0.7465 4.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2817 -166.1896 -157.6279 -25.7117 -8.7057 3.1416

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1432.37948589 Eh

Energy Value Units
HF -1432.3794859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9132 0.2015 -0.7019 3.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3320 -165.2274 -156.6694 -24.6260 -8.6186 3.3696

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