GENERAL INFO

Title: fluxapyroxad_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424125
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: -1432.28486042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3759 2.1064 -2.8350 6.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4402 -161.7736 -160.8680 21.2934 5.5256 -3.2313

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Energies

Energy Value Units
SCF Done: -1432.28486042 Eh
Zero-point correction 0.275258 Eh
Thermal correction to Energy 0.298333 Eh
Thermal correction to Enthalpy 0.299278 Eh
Thermal correction to Gibbs Free Energy 0.220500 Eh
Sum of electronic and zero-point Energies -1432.009602 Eh
Sum of electronic and thermal Energies -1431.986527 Eh
Sum of electronic and thermal Enthalpies -1431.985583 Eh
Sum of electronic and thermal Free Energies -1432.064360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3759 2.1064 -2.8350 6.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4402 -161.7736 -160.8680 21.2934 5.5256 -3.2313

JOB |

Energies

Energy Value Units
SCF Done: -1432.28486042 Eh

Energy Value Units
HF -1432.2848604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3759 2.1064 -2.8350 6.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4402 -161.7736 -160.8680 21.2934 5.5256 -3.2313

JOB |

Energies

Energy Value Units
SCF Done: -1432.28486042 Eh

Energy Value Units
HF -1432.2848604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3759 2.1064 -2.8350 6.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4402 -161.7736 -160.8680 21.2934 5.5256 -3.2313

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1432.37856173 Eh

Energy Value Units
HF -1432.3785617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1830 1.8201 -2.7910 6.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5174 -161.1212 -159.7547 20.3298 5.3550 -3.3095

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