GENERAL INFO

Title: fluindapyr_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424200
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

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Energies

Energy Value Units
SCF Done: -1237.40040301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2685 -3.4081 2.2157 7.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3653 -150.8320 -148.3189 13.0733 9.2316 -1.0039

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Energies

Energy Value Units
SCF Done: -1237.40040301 Eh
Zero-point correction 0.358450 Eh
Thermal correction to Energy 0.382048 Eh
Thermal correction to Enthalpy 0.382993 Eh
Thermal correction to Gibbs Free Energy 0.304455 Eh
Sum of electronic and zero-point Energies -1237.041953 Eh
Sum of electronic and thermal Energies -1237.018355 Eh
Sum of electronic and thermal Enthalpies -1237.017410 Eh
Sum of electronic and thermal Free Energies -1237.095948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2685 -3.4081 2.2157 7.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3653 -150.8320 -148.3189 13.0733 9.2316 -1.0039

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Energies

Energy Value Units
SCF Done: -1237.40040301 Eh

Energy Value Units
HF -1237.400403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2685 -3.4081 2.2157 7.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3653 -150.8320 -148.3189 13.0733 9.2316 -1.0039

JOB |

Energies

Energy Value Units
SCF Done: -1237.40040301 Eh

Energy Value Units
HF -1237.400403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2685 -3.4081 2.2157 7.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3653 -150.8320 -148.3189 13.0733 9.2316 -1.0039

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1237.47943374 Eh

Energy Value Units
HF -1237.4794337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0561 -3.4152 2.1473 7.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4608 -150.5688 -147.7264 12.7461 9.0683 -1.0120

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