GENERAL INFO

Title: fluxapyroxad_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250967
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: -1432.28227487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2574 -7.4829 -9.8837 12.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5177 -154.2983 -151.2161 -3.8370 30.4161 13.1048

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Energies

Energy Value Units
SCF Done: -1432.28227487 Eh
Zero-point correction 0.274815 Eh
Thermal correction to Energy 0.297189 Eh
Thermal correction to Enthalpy 0.298133 Eh
Thermal correction to Gibbs Free Energy 0.221628 Eh
Sum of electronic and zero-point Energies -1432.007460 Eh
Sum of electronic and thermal Energies -1431.985086 Eh
Sum of electronic and thermal Enthalpies -1431.984142 Eh
Sum of electronic and thermal Free Energies -1432.060647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2574 -7.4829 -9.8837 12.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5177 -154.2983 -151.2161 -3.8370 30.4161 13.1048

JOB |

Energies

Energy Value Units
SCF Done: -1432.28227487 Eh

Energy Value Units
HF -1432.2822749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2574 -7.4829 -9.8837 12.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5177 -154.2983 -151.2161 -3.8370 30.4161 13.1048

JOB |

Energies

Energy Value Units
SCF Done: -1432.28227487 Eh

Energy Value Units
HF -1432.2822749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2574 -7.4829 -9.8837 12.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5177 -154.2983 -151.2161 -3.8370 30.4161 13.1048

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1432.37604248 Eh

Energy Value Units
HF -1432.3760425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0909 -7.1860 -9.7284 12.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9914 -153.0038 -150.3205 -3.3444 29.7830 12.7910

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