GENERAL INFO

Title: diflufenican_CONF52_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358398
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: -1490.30424549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4574 0.2548 2.9548 4.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6889 -148.1398 -150.7117 -13.1597 -9.0968 -1.7807

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Energies

Energy Value Units
SCF Done: -1490.30424549 Eh
Zero-point correction 0.267569 Eh
Thermal correction to Energy 0.290513 Eh
Thermal correction to Enthalpy 0.291457 Eh
Thermal correction to Gibbs Free Energy 0.210057 Eh
Sum of electronic and zero-point Energies -1490.036677 Eh
Sum of electronic and thermal Energies -1490.013732 Eh
Sum of electronic and thermal Enthalpies -1490.012788 Eh
Sum of electronic and thermal Free Energies -1490.094188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4574 0.2548 2.9548 4.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6889 -148.1398 -150.7117 -13.1597 -9.0968 -1.7807

JOB |

Energies

Energy Value Units
SCF Done: -1490.30424549 Eh

Energy Value Units
HF -1490.3042455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4574 0.2548 2.9548 4.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6889 -148.1398 -150.7117 -13.1597 -9.0968 -1.7807

JOB |

Energies

Energy Value Units
SCF Done: -1490.30424549 Eh

Energy Value Units
HF -1490.3042455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4574 0.2548 2.9548 4.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6889 -148.1398 -150.7117 -13.1597 -9.0968 -1.7807

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1490.40441040 Eh

Energy Value Units
HF -1490.4044104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3757 0.1479 2.9194 4.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6928 -147.8326 -150.2454 -13.0585 -8.4962 -1.5901

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