GENERAL INFO

Title: fluindapyr_CONF30_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249943
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H20F3N3O
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: -1237.39774817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9441 11.3761 -2.4945 12.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3795 -130.0747 -150.8051 -18.7752 6.9003 2.7709

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Energies

Energy Value Units
SCF Done: -1237.39774817 Eh
Zero-point correction 0.358753 Eh
Thermal correction to Energy 0.382348 Eh
Thermal correction to Enthalpy 0.383292 Eh
Thermal correction to Gibbs Free Energy 0.303719 Eh
Sum of electronic and zero-point Energies -1237.038995 Eh
Sum of electronic and thermal Energies -1237.015400 Eh
Sum of electronic and thermal Enthalpies -1237.014456 Eh
Sum of electronic and thermal Free Energies -1237.094029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9441 11.3761 -2.4945 12.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3794 -130.0747 -150.8051 -18.7752 6.9003 2.7709

JOB |

Energies

Energy Value Units
SCF Done: -1237.39774817 Eh

Energy Value Units
HF -1237.3977482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9441 11.3761 -2.4945 12.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3795 -130.0747 -150.8051 -18.7752 6.9003 2.7709

JOB |

Energies

Energy Value Units
SCF Done: -1237.39774817 Eh

Energy Value Units
HF -1237.3977482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9441 11.3761 -2.4945 12.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3795 -130.0747 -150.8051 -18.7752 6.9003 2.7709

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1237.47691770 Eh

Energy Value Units
HF -1237.4769177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8863 11.2062 -2.4231 12.1059

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3910 -130.1402 -150.1350 -18.5819 6.6929 2.6169

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