GENERAL INFO

Title: penthiopyrad_CONF342_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250424
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: -1559.37153472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0946 3.9677 5.9138 11.5510

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7724 -149.5030 -141.7381 12.4333 11.2399 -1.5177

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Energies

Energy Value Units
SCF Done: -1559.37153472 Eh
Zero-point correction 0.345932 Eh
Thermal correction to Energy 0.370388 Eh
Thermal correction to Enthalpy 0.371332 Eh
Thermal correction to Gibbs Free Energy 0.288802 Eh
Sum of electronic and zero-point Energies -1559.025603 Eh
Sum of electronic and thermal Energies -1559.001147 Eh
Sum of electronic and thermal Enthalpies -1559.000203 Eh
Sum of electronic and thermal Free Energies -1559.082733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0946 3.9677 5.9138 11.5510

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7724 -149.5030 -141.7381 12.4333 11.2399 -1.5177

JOB |

Energies

Energy Value Units
SCF Done: -1559.37153472 Eh

Energy Value Units
HF -1559.3715347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0946 3.9677 5.9138 11.5510

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7724 -149.5030 -141.7381 12.4333 11.2399 -1.5177

JOB |

Energies

Energy Value Units
SCF Done: -1559.37153472 Eh

Energy Value Units
HF -1559.3715347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0946 3.9677 5.9138 11.5510

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7724 -149.5030 -141.7381 12.4333 11.2399 -1.5177

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1559.45649566 Eh

Energy Value Units
HF -1559.4564957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9227 3.8815 5.7824 11.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6421 -149.1479 -141.3577 12.3018 11.0660 -1.6205

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