GENERAL INFO

Title: penthiopyrad_CONF370_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423893
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: -1559.37419429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1650 8.3970 7.9694 11.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1491 -130.7727 -154.8585 21.9552 17.2154 7.5398

JOB |

Energies

Energy Value Units
SCF Done: -1559.37419429 Eh
Zero-point correction 0.345746 Eh
Thermal correction to Energy 0.370243 Eh
Thermal correction to Enthalpy 0.371187 Eh
Thermal correction to Gibbs Free Energy 0.289393 Eh
Sum of electronic and zero-point Energies -1559.028449 Eh
Sum of electronic and thermal Energies -1559.003951 Eh
Sum of electronic and thermal Enthalpies -1559.003007 Eh
Sum of electronic and thermal Free Energies -1559.084801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1650 8.3970 7.9694 11.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1491 -130.7727 -154.8585 21.9552 17.2154 7.5398

JOB |

Energies

Energy Value Units
SCF Done: -1559.37419429 Eh

Energy Value Units
HF -1559.3741943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1650 8.3970 7.9694 11.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1491 -130.7727 -154.8585 21.9552 17.2154 7.5398

JOB |

Energies

Energy Value Units
SCF Done: -1559.37419429 Eh

Energy Value Units
HF -1559.3741943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1650 8.3970 7.9694 11.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1491 -130.7727 -154.8585 21.9552 17.2154 7.5398

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1559.45899621 Eh

Energy Value Units
HF -1559.4589962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1127 8.2400 7.8482 11.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8768 -130.5711 -154.2493 21.5996 16.8002 7.4339

Report data Creative Commons License
This HTML file Creative Commons License