GENERAL INFO

Title: penthiopyrad_CONF354_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423894
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: -1559.37419398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1676 8.3912 7.9727 11.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1504 -130.7851 -154.8540 21.9519 17.2216 7.5391

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Energies

Energy Value Units
SCF Done: -1559.37419398 Eh
Zero-point correction 0.345746 Eh
Thermal correction to Energy 0.370243 Eh
Thermal correction to Enthalpy 0.371187 Eh
Thermal correction to Gibbs Free Energy 0.289394 Eh
Sum of electronic and zero-point Energies -1559.028448 Eh
Sum of electronic and thermal Energies -1559.003951 Eh
Sum of electronic and thermal Enthalpies -1559.003007 Eh
Sum of electronic and thermal Free Energies -1559.084800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1676 8.3912 7.9727 11.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1504 -130.7851 -154.8540 21.9519 17.2216 7.5391

JOB |

Energies

Energy Value Units
SCF Done: -1559.37419398 Eh

Energy Value Units
HF -1559.374194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1676 8.3912 7.9727 11.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1504 -130.7851 -154.8540 21.9519 17.2216 7.5391

JOB |

Energies

Energy Value Units
SCF Done: -1559.37419398 Eh

Energy Value Units
HF -1559.374194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1676 8.3912 7.9727 11.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1504 -130.7851 -154.8540 21.9519 17.2216 7.5391

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1559.45899555 Eh

Energy Value Units
HF -1559.4589955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1153 8.2343 7.8514 11.3781

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8778 -130.5833 -154.2448 21.5961 16.8063 7.4332

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