GENERAL INFO

Title: flutolanil_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424142
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H16F3NO2
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: -1162.58741264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5941 5.5840 -0.9539 6.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1188 -123.4761 -135.5562 -18.9804 4.9928 1.7423

JOB |

Energies

Energy Value Units
SCF Done: -1162.58741264 Eh
Zero-point correction 0.300317 Eh
Thermal correction to Energy 0.321158 Eh
Thermal correction to Enthalpy 0.322102 Eh
Thermal correction to Gibbs Free Energy 0.248378 Eh
Sum of electronic and zero-point Energies -1162.287096 Eh
Sum of electronic and thermal Energies -1162.266255 Eh
Sum of electronic and thermal Enthalpies -1162.265310 Eh
Sum of electronic and thermal Free Energies -1162.339034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5941 5.5840 -0.9539 6.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1188 -123.4761 -135.5562 -18.9804 4.9928 1.7423

JOB |

Energies

Energy Value Units
SCF Done: -1162.58741264 Eh

Energy Value Units
HF -1162.5874126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5941 5.5840 -0.9539 6.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1188 -123.4761 -135.5562 -18.9804 4.9928 1.7423

JOB |

Energies

Energy Value Units
SCF Done: -1162.58741264 Eh

Energy Value Units
HF -1162.5874126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5941 5.5840 -0.9539 6.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1188 -123.4761 -135.5562 -18.9804 4.9928 1.7423

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1162.66549507 Eh

Energy Value Units
HF -1162.6654951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4264 5.4165 -0.9104 6.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7423 -123.4287 -135.0277 -18.5802 4.7064 1.6085

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