GENERAL INFO

Title: penthiopyrad_CONF288_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423897
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: -1559.37548101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4159 -7.7790 8.4826 11.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5977 -138.4099 -145.2509 -20.6229 15.0298 -6.5645

JOB |

Energies

Energy Value Units
SCF Done: -1559.37548101 Eh
Zero-point correction 0.346373 Eh
Thermal correction to Energy 0.370733 Eh
Thermal correction to Enthalpy 0.371677 Eh
Thermal correction to Gibbs Free Energy 0.290341 Eh
Sum of electronic and zero-point Energies -1559.029108 Eh
Sum of electronic and thermal Energies -1559.004748 Eh
Sum of electronic and thermal Enthalpies -1559.003804 Eh
Sum of electronic and thermal Free Energies -1559.085140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4159 -7.7790 8.4826 11.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5977 -138.4099 -145.2509 -20.6229 15.0298 -6.5645

JOB |

Energies

Energy Value Units
SCF Done: -1559.37548101 Eh

Energy Value Units
HF -1559.375481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4159 -7.7790 8.4826 11.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5977 -138.4099 -145.2509 -20.6229 15.0298 -6.5645

JOB |

Energies

Energy Value Units
SCF Done: -1559.37548101 Eh

Energy Value Units
HF -1559.375481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4159 -7.7790 8.4826 11.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5977 -138.4099 -145.2509 -20.6229 15.0298 -6.5645

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1559.46058004 Eh

Energy Value Units
HF -1559.46058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3211 -7.6458 8.3595 11.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2709 -137.9883 -144.8238 -20.2967 14.5881 -6.5085

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