GENERAL INFO

Title: butafenacil_CONF821_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365466
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H18ClF3N2O6
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: -2094.15070506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7201 -1.6655 4.6108 9.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6679 -184.9049 -198.1891 0.1418 -9.2068 -6.1024

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Energies

Energy Value Units
SCF Done: -2094.15070506 Eh
Zero-point correction 0.361815 Eh
Thermal correction to Energy 0.392845 Eh
Thermal correction to Enthalpy 0.393789 Eh
Thermal correction to Gibbs Free Energy 0.296021 Eh
Sum of electronic and zero-point Energies -2093.788890 Eh
Sum of electronic and thermal Energies -2093.757860 Eh
Sum of electronic and thermal Enthalpies -2093.756916 Eh
Sum of electronic and thermal Free Energies -2093.854684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7201 -1.6655 4.6108 9.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6679 -184.9049 -198.1891 0.1418 -9.2069 -6.1024

JOB |

Energies

Energy Value Units
SCF Done: -2094.15070506 Eh

Energy Value Units
HF -2094.1507051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7201 -1.6655 4.6108 9.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6679 -184.9049 -198.1891 0.1418 -9.2068 -6.1024

JOB |

Energies

Energy Value Units
SCF Done: -2094.15070506 Eh

Energy Value Units
HF -2094.1507051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7201 -1.6655 4.6108 9.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6679 -184.9049 -198.1891 0.1418 -9.2068 -6.1024

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2094.26724061 Eh

Energy Value Units
HF -2094.2672406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8333 -1.6342 4.6794 9.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6401 -184.6087 -197.4925 -0.3488 -9.1524 -6.1211

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