GENERAL INFO

Title: penthiopyrad_CONF300_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423896
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: -1559.37548113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4160 7.7807 8.4818 11.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5975 -138.4064 -145.2517 -20.6241 -15.0292 6.5637

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Energies

Energy Value Units
SCF Done: -1559.37548113 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 0.290342 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 -1559.085139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4160 7.7807 8.4818 11.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5975 -138.4064 -145.2517 -20.6241 -15.0292 6.5637

JOB |

Energies

Energy Value Units
SCF Done: -1559.37548113 Eh

Energy Value Units
HF -1559.3754811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4160 7.7807 8.4818 11.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5975 -138.4064 -145.2517 -20.6241 -15.0292 6.5637

JOB |

Energies

Energy Value Units
SCF Done: -1559.37548113 Eh

Energy Value Units
HF -1559.3754811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4160 7.7807 8.4818 11.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5975 -138.4064 -145.2517 -20.6241 -15.0292 6.5637

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1559.46057989 Eh

Energy Value Units
HF -1559.4605799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3213 7.6475 8.3587 11.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2706 -137.9849 -144.8245 -20.2979 -14.5876 6.5076

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