GENERAL INFO

Title: penthiopyrad_CONF394_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250411
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H20F3N3OS
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: -1559.37548084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4149 -7.7807 8.4810 11.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5894 -138.4073 -145.2514 -20.6317 15.0260 -6.5621

JOB |

Energies

Energy Value Units
SCF Done: -1559.37548084 Eh
Zero-point correction 0.346373 Eh
Thermal correction to Energy 0.370730 Eh
Thermal correction to Enthalpy 0.371675 Eh
Thermal correction to Gibbs Free Energy 0.290362 Eh
Sum of electronic and zero-point Energies -1559.029107 Eh
Sum of electronic and thermal Energies -1559.004750 Eh
Sum of electronic and thermal Enthalpies -1559.003806 Eh
Sum of electronic and thermal Free Energies -1559.085118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4149 -7.7807 8.4810 11.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5894 -138.4073 -145.2514 -20.6317 15.0260 -6.5621

JOB |

Energies

Energy Value Units
SCF Done: -1559.37548084 Eh

Energy Value Units
HF -1559.3754808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4149 -7.7807 8.4810 11.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5894 -138.4073 -145.2514 -20.6317 15.0260 -6.5621

JOB |

Energies

Energy Value Units
SCF Done: -1559.37548084 Eh

Energy Value Units
HF -1559.3754808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4149 -7.7807 8.4810 11.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5894 -138.4073 -145.2514 -20.6317 15.0260 -6.5621

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1559.46057924 Eh

Energy Value Units
HF -1559.4605792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3202 -7.6473 8.3581 11.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2631 -137.9870 -144.8233 -20.3045 14.5849 -6.5062

Report data Creative Commons License
This HTML file Creative Commons License