GENERAL INFO

Title: penthiopyrad_CONF349_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250422
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: -1559.37419409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1662 8.3936 7.9721 11.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1511 -130.7829 -154.8491 21.9531 17.2232 7.5414

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Energies

Energy Value Units
SCF Done: -1559.37419409 Eh
Zero-point correction 0.345744 Eh
Thermal correction to Energy 0.370242 Eh
Thermal correction to Enthalpy 0.371187 Eh
Thermal correction to Gibbs Free Energy 0.289388 Eh
Sum of electronic and zero-point Energies -1559.028450 Eh
Sum of electronic and thermal Energies -1559.003952 Eh
Sum of electronic and thermal Enthalpies -1559.003008 Eh
Sum of electronic and thermal Free Energies -1559.084806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1662 8.3936 7.9721 11.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1511 -130.7829 -154.8491 21.9531 17.2233 7.5414

JOB |

Energies

Energy Value Units
SCF Done: -1559.37419409 Eh

Energy Value Units
HF -1559.3741941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1662 8.3936 7.9721 11.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1511 -130.7829 -154.8491 21.9531 17.2232 7.5414

JOB |

Energies

Energy Value Units
SCF Done: -1559.37419409 Eh

Energy Value Units
HF -1559.3741941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1662 8.3936 7.9721 11.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1511 -130.7829 -154.8491 21.9531 17.2232 7.5414

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1559.45899628 Eh

Energy Value Units
HF -1559.4589963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1139 8.2366 7.8508 11.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8787 -130.5812 -154.2401 21.5974 16.8080 7.4355

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