GENERAL INFO

Title: penthiopyrad_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250452
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: -1559.37479172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4130 -0.0670 3.3753 4.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1220 -165.6374 -145.9748 -14.1727 11.6904 1.5529

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Energies

Energy Value Units
SCF Done: -1559.37479172 Eh
Zero-point correction 0.346585 Eh
Thermal correction to Energy 0.370892 Eh
Thermal correction to Enthalpy 0.371836 Eh
Thermal correction to Gibbs Free Energy 0.290899 Eh
Sum of electronic and zero-point Energies -1559.028207 Eh
Sum of electronic and thermal Energies -1559.003900 Eh
Sum of electronic and thermal Enthalpies -1559.002956 Eh
Sum of electronic and thermal Free Energies -1559.083893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4130 -0.0670 3.3753 4.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1219 -165.6374 -145.9748 -14.1727 11.6904 1.5529

JOB |

Energies

Energy Value Units
SCF Done: -1559.37479172 Eh

Energy Value Units
HF -1559.3747917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4130 -0.0670 3.3753 4.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1220 -165.6374 -145.9748 -14.1727 11.6904 1.5529

JOB |

Energies

Energy Value Units
SCF Done: -1559.37479172 Eh

Energy Value Units
HF -1559.3747917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4130 -0.0670 3.3753 4.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1220 -165.6374 -145.9748 -14.1727 11.6904 1.5529

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1559.45972039 Eh

Energy Value Units
HF -1559.4597204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3791 0.0484 3.3130 4.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5160 -164.9907 -145.4441 -13.8746 11.4024 1.4511

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