GENERAL INFO

Title: Pyraclofos_CONF386_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387897
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H18ClN2O3PS
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: -2079.68546577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5922 2.9075 0.0185 3.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4727 -146.2456 -158.5032 7.5831 -0.0935 -0.2078

JOB |

Energies

Energy Value Units
SCF Done: -2079.68546577 Eh
Zero-point correction 0.309008 Eh
Thermal correction to Energy 0.332040 Eh
Thermal correction to Enthalpy 0.332984 Eh
Thermal correction to Gibbs Free Energy 0.253351 Eh
Sum of electronic and zero-point Energies -2079.376458 Eh
Sum of electronic and thermal Energies -2079.353426 Eh
Sum of electronic and thermal Enthalpies -2079.352482 Eh
Sum of electronic and thermal Free Energies -2079.432115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5922 2.9075 0.0185 3.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4727 -146.2456 -158.5032 7.5831 -0.0934 -0.2078

JOB |

Energies

Energy Value Units
SCF Done: -2079.68546577 Eh

Energy Value Units
HF -2079.6854658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5922 2.9075 0.0185 3.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4727 -146.2456 -158.5032 7.5831 -0.0935 -0.2078

JOB |

Energies

Energy Value Units
SCF Done: -2079.68546577 Eh

Energy Value Units
HF -2079.6854658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5922 2.9075 0.0185 3.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4727 -146.2456 -158.5032 7.5831 -0.0935 -0.2078

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2079.79262124 Eh

Energy Value Units
HF -2079.7926212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7059 2.6392 0.1179 3.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3686 -145.1820 -157.7114 6.6765 0.2609 -0.0893

Report data Creative Commons License
This HTML file Creative Commons License