GENERAL INFO

Title: fluxapyroxad_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424124
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: -1432.28560524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0525 0.4537 0.7470 4.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2812 -166.1935 -157.6240 -25.7095 8.7045 -3.1404

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Energies

Energy Value Units
SCF Done: -1432.28560524 Eh
Zero-point correction 0.275206 Eh
Thermal correction to Energy 0.298411 Eh
Thermal correction to Enthalpy 0.299355 Eh
Thermal correction to Gibbs Free Energy 0.219853 Eh
Sum of electronic and zero-point Energies -1432.010399 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 -1432.065752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0525 0.4537 0.7470 4.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2812 -166.1935 -157.6240 -25.7095 8.7045 -3.1404

JOB |

Energies

Energy Value Units
SCF Done: -1432.28560524 Eh

Energy Value Units
HF -1432.2856052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0525 0.4537 0.7470 4.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2812 -166.1935 -157.6240 -25.7095 8.7045 -3.1403

JOB |

Energies

Energy Value Units
SCF Done: -1432.28560524 Eh

Energy Value Units
HF -1432.2856052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0525 0.4537 0.7470 4.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2812 -166.1935 -157.6240 -25.7095 8.7045 -3.1404

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1432.37948631 Eh

Energy Value Units
HF -1432.3794863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9133 0.2013 0.7025 3.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3317 -165.2311 -156.6656 -24.6239 8.6176 -3.3684

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