GENERAL INFO

Title: diflufenican_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278216
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H11F5N2O2
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: -1490.30703233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7846 0.0508 -1.8530 2.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7952 -153.3807 -144.3734 -0.7297 -30.4917 -1.2414

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Energies

Energy Value Units
SCF Done: -1490.30703233 Eh
Zero-point correction 0.267629 Eh
Thermal correction to Energy 0.290495 Eh
Thermal correction to Enthalpy 0.291439 Eh
Thermal correction to Gibbs Free Energy 0.211773 Eh
Sum of electronic and zero-point Energies -1490.039403 Eh
Sum of electronic and thermal Energies -1490.016537 Eh
Sum of electronic and thermal Enthalpies -1490.015593 Eh
Sum of electronic and thermal Free Energies -1490.095260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7847 0.0508 -1.8530 2.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7952 -153.3807 -144.3734 -0.7297 -30.4917 -1.2414

JOB |

Energies

Energy Value Units
SCF Done: -1490.30703233 Eh

Energy Value Units
HF -1490.3070323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7846 0.0508 -1.8530 2.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7952 -153.3807 -144.3734 -0.7297 -30.4917 -1.2414

JOB |

Energies

Energy Value Units
SCF Done: -1490.30703233 Eh

Energy Value Units
HF -1490.3070323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7846 0.0508 -1.8530 2.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7952 -153.3807 -144.3734 -0.7297 -30.4917 -1.2414

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1490.40777866 Eh

Energy Value Units
HF -1490.4077787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6411 -0.0302 -1.7645 1.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9555 -152.6019 -143.9669 -0.6371 -29.5343 -1.2732

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