GENERAL INFO

Title: fluindapyr_CONF65_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249936
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: -1237.39701517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6955 12.1028 -2.9717 12.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2782 -142.2637 -144.0455 -21.0536 14.4984 -4.3318

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Energies

Energy Value Units
SCF Done: -1237.39701517 Eh
Zero-point correction 0.358190 Eh
Thermal correction to Energy 0.381895 Eh
Thermal correction to Enthalpy 0.382839 Eh
Thermal correction to Gibbs Free Energy 0.303584 Eh
Sum of electronic and zero-point Energies -1237.038826 Eh
Sum of electronic and thermal Energies -1237.015120 Eh
Sum of electronic and thermal Enthalpies -1237.014176 Eh
Sum of electronic and thermal Free Energies -1237.093432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6955 12.1028 -2.9717 12.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2782 -142.2637 -144.0455 -21.0536 14.4984 -4.3318

JOB |

Energies

Energy Value Units
SCF Done: -1237.39701517 Eh

Energy Value Units
HF -1237.3970152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6955 12.1028 -2.9717 12.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2782 -142.2637 -144.0455 -21.0536 14.4984 -4.3318

JOB |

Energies

Energy Value Units
SCF Done: -1237.39701517 Eh

Energy Value Units
HF -1237.3970152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6955 12.1028 -2.9717 12.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2782 -142.2637 -144.0455 -21.0536 14.4984 -4.3318

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1237.47623629 Eh

Energy Value Units
HF -1237.4762363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5930 11.8800 -2.9182 12.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8782 -141.8407 -143.6155 -20.7617 14.3795 -4.3784

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