GENERAL INFO

Title: penoxsulam_CONF166_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431094
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H14F5N5O5S
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: -2165.91333103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1007 0.6470 12.3941 15.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8374 -171.1990 -182.8529 -22.2187 -13.5240 3.8974

JOB |

Energies

Energy Value Units
SCF Done: -2165.91333103 Eh
Zero-point correction 0.316372 Eh
Thermal correction to Energy 0.345203 Eh
Thermal correction to Enthalpy 0.346148 Eh
Thermal correction to Gibbs Free Energy 0.254890 Eh
Sum of electronic and zero-point Energies -2165.596959 Eh
Sum of electronic and thermal Energies -2165.568128 Eh
Sum of electronic and thermal Enthalpies -2165.567183 Eh
Sum of electronic and thermal Free Energies -2165.658441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1007 0.6470 12.3941 15.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8374 -171.1990 -182.8529 -22.2187 -13.5240 3.8974

JOB |

Energies

Energy Value Units
SCF Done: -2165.91333103 Eh

Energy Value Units
HF -2165.913331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1007 0.6470 12.3941 15.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8374 -171.1990 -182.8529 -22.2187 -13.5240 3.8974

JOB |

Energies

Energy Value Units
SCF Done: -2165.91333103 Eh

Energy Value Units
HF -2165.913331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1007 0.6470 12.3941 15.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8374 -171.1990 -182.8529 -22.2187 -13.5240 3.8974

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2166.08630002 Eh

Energy Value Units
HF -2166.0863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8131 0.8023 11.8663 14.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9776 -169.9011 -181.8560 -21.1797 -13.0582 3.8244

Report data Creative Commons License
This HTML file Creative Commons License