GENERAL INFO

Title: penthiopyrad_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250449
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: -1559.37479169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4135 -0.0670 3.3748 4.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1197 -165.6377 -145.9748 -14.1737 11.6868 1.5528

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Energies

Energy Value Units
SCF Done: -1559.37479169 Eh
Zero-point correction 0.346582 Eh
Thermal correction to Energy 0.370892 Eh
Thermal correction to Enthalpy 0.371836 Eh
Thermal correction to Gibbs Free Energy 0.290884 Eh
Sum of electronic and zero-point Energies -1559.028209 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 -1559.083907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4135 -0.0670 3.3748 4.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1197 -165.6377 -145.9748 -14.1737 11.6868 1.5528

JOB |

Energies

Energy Value Units
SCF Done: -1559.37479169 Eh

Energy Value Units
HF -1559.3747917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4135 -0.0670 3.3748 4.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1197 -165.6377 -145.9748 -14.1737 11.6868 1.5528

JOB |

Energies

Energy Value Units
SCF Done: -1559.37479169 Eh

Energy Value Units
HF -1559.3747917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4135 -0.0670 3.3748 4.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1197 -165.6377 -145.9748 -14.1737 11.6868 1.5528

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1559.45971998 Eh

Energy Value Units
HF -1559.45972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3795 0.0483 3.3126 4.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5140 -164.9909 -145.4439 -13.8756 11.3994 1.4509

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