GENERAL INFO

Title: fluindapyr_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424201
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: -1237.39848232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5292 -0.3608 -3.8777 8.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8598 -143.8394 -132.7671 -2.1922 4.8730 -1.8541

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Energies

Energy Value Units
SCF Done: -1237.39848232 Eh
Zero-point correction 0.357998 Eh
Thermal correction to Energy 0.381533 Eh
Thermal correction to Enthalpy 0.382478 Eh
Thermal correction to Gibbs Free Energy 0.304143 Eh
Sum of electronic and zero-point Energies -1237.040484 Eh
Sum of electronic and thermal Energies -1237.016949 Eh
Sum of electronic and thermal Enthalpies -1237.016005 Eh
Sum of electronic and thermal Free Energies -1237.094339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5292 -0.3608 -3.8777 8.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8598 -143.8394 -132.7671 -2.1922 4.8730 -1.8541

JOB |

Energies

Energy Value Units
SCF Done: -1237.39848232 Eh

Energy Value Units
HF -1237.3984823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5292 -0.3608 -3.8777 8.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8598 -143.8394 -132.7671 -2.1922 4.8730 -1.8541

JOB |

Energies

Energy Value Units
SCF Done: -1237.39848232 Eh

Energy Value Units
HF -1237.3984823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5292 -0.3608 -3.8777 8.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8598 -143.8394 -132.7671 -2.1922 4.8730 -1.8541

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1237.47709666 Eh

Energy Value Units
HF -1237.4770967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4731 -0.2493 -3.8204 8.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3595 -143.6094 -132.5853 -2.4301 4.8549 -1.8256

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