GENERAL INFO

Title: penthiopyrad_CONF335_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250427
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: -1559.37153374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0952 -4.1084 5.8580 11.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8384 -148.9992 -141.8772 12.4917 -11.0153 1.0694

JOB |

Energies

Energy Value Units
SCF Done: -1559.37153374 Eh
Zero-point correction 0.346067 Eh
Thermal correction to Energy 0.370454 Eh
Thermal correction to Enthalpy 0.371398 Eh
Thermal correction to Gibbs Free Energy 0.289339 Eh
Sum of electronic and zero-point Energies -1559.025467 Eh
Sum of electronic and thermal Energies -1559.001080 Eh
Sum of electronic and thermal Enthalpies -1559.000136 Eh
Sum of electronic and thermal Free Energies -1559.082195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0952 -4.1084 5.8580 11.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8385 -148.9992 -141.8772 12.4917 -11.0153 1.0694

JOB |

Energies

Energy Value Units
SCF Done: -1559.37153374 Eh

Energy Value Units
HF -1559.3715337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0952 -4.1084 5.8580 11.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8384 -148.9992 -141.8772 12.4917 -11.0153 1.0694

JOB |

Energies

Energy Value Units
SCF Done: -1559.37153374 Eh

Energy Value Units
HF -1559.3715337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0952 -4.1084 5.8580 11.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8384 -148.9992 -141.8772 12.4917 -11.0153 1.0694

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1559.45649890 Eh

Energy Value Units
HF -1559.4564989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9231 -4.0190 5.7275 11.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7179 -148.6528 -141.4884 12.3651 -10.8432 1.1807

Report data Creative Commons License
This HTML file Creative Commons License