GENERAL INFO

Title: fluxapyroxad_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250962
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: -1432.28511182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8142 -4.2759 -1.6727 6.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4277 -155.5486 -155.5058 -18.6527 16.3829 -5.8100

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Energies

Energy Value Units
SCF Done: -1432.28511182 Eh
Zero-point correction 0.274985 Eh
Thermal correction to Energy 0.298144 Eh
Thermal correction to Enthalpy 0.299088 Eh
Thermal correction to Gibbs Free Energy 0.220417 Eh
Sum of electronic and zero-point Energies -1432.010126 Eh
Sum of electronic and thermal Energies -1431.986968 Eh
Sum of electronic and thermal Enthalpies -1431.986023 Eh
Sum of electronic and thermal Free Energies -1432.064695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8142 -4.2759 -1.6727 6.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4277 -155.5486 -155.5058 -18.6527 16.3829 -5.8100

JOB |

Energies

Energy Value Units
SCF Done: -1432.28511182 Eh

Energy Value Units
HF -1432.2851118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8142 -4.2759 -1.6727 6.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4277 -155.5486 -155.5058 -18.6527 16.3829 -5.8100

JOB |

Energies

Energy Value Units
SCF Done: -1432.28511182 Eh

Energy Value Units
HF -1432.2851118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8142 -4.2759 -1.6727 6.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4277 -155.5486 -155.5058 -18.6527 16.3829 -5.8100

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1432.37874442 Eh

Energy Value Units
HF -1432.3787444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7636 -4.0463 -1.5547 6.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7405 -154.2158 -154.7059 -17.7646 16.0921 -5.7665

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