GENERAL INFO

Title: flufenacet_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369475
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13F4N3O2S
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: -1653.99279104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7797 -0.5256 -2.4210 7.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4558 -151.9763 -140.3282 11.6968 2.5633 6.1749

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Energies

Energy Value Units
SCF Done: -1653.99279104 Eh
Zero-point correction 0.263010 Eh
Thermal correction to Energy 0.284369 Eh
Thermal correction to Enthalpy 0.285313 Eh
Thermal correction to Gibbs Free Energy 0.209741 Eh
Sum of electronic and zero-point Energies -1653.729781 Eh
Sum of electronic and thermal Energies -1653.708422 Eh
Sum of electronic and thermal Enthalpies -1653.707478 Eh
Sum of electronic and thermal Free Energies -1653.783050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7797 -0.5256 -2.4210 7.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4558 -151.9763 -140.3282 11.6968 2.5633 6.1749

JOB |

Energies

Energy Value Units
SCF Done: -1653.99279104 Eh

Energy Value Units
HF -1653.992791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7797 -0.5256 -2.4210 7.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4558 -151.9763 -140.3282 11.6968 2.5633 6.1749

JOB |

Energies

Energy Value Units
SCF Done: -1653.99279104 Eh

Energy Value Units
HF -1653.992791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7797 -0.5256 -2.4210 7.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4558 -151.9763 -140.3282 11.6968 2.5633 6.1749

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1654.08516719 Eh

Energy Value Units
HF -1654.0851672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7074 -0.5768 -2.4042 7.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7771 -150.9852 -139.5308 11.1069 2.7008 6.0546

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