GENERAL INFO

Title: penthiopyrad_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250461
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: -1559.37507539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5941 -0.3419 3.8158 5.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3154 -161.5468 -150.4807 11.1782 13.6780 6.9885

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Energies

Energy Value Units
SCF Done: -1559.37507539 Eh
Zero-point correction 0.346444 Eh
Thermal correction to Energy 0.370818 Eh
Thermal correction to Enthalpy 0.371763 Eh
Thermal correction to Gibbs Free Energy 0.290653 Eh
Sum of electronic and zero-point Energies -1559.028631 Eh
Sum of electronic and thermal Energies -1559.004257 Eh
Sum of electronic and thermal Enthalpies -1559.003313 Eh
Sum of electronic and thermal Free Energies -1559.084423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5941 -0.3419 3.8158 5.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3154 -161.5468 -150.4807 11.1782 13.6780 6.9885

JOB |

Energies

Energy Value Units
SCF Done: -1559.37507539 Eh

Energy Value Units
HF -1559.3750754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5941 -0.3419 3.8158 5.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3154 -161.5468 -150.4807 11.1782 13.6780 6.9885

JOB |

Energies

Energy Value Units
SCF Done: -1559.37507539 Eh

Energy Value Units
HF -1559.3750754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5941 -0.3419 3.8158 5.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3154 -161.5468 -150.4807 11.1782 13.6780 6.9885

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1559.45997407 Eh

Energy Value Units
HF -1559.4599741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5442 -0.4422 3.7422 5.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7757 -161.0185 -149.8496 10.9670 13.3875 6.8629

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