GENERAL INFO

Title: Pyraclofos_CONF371_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387898
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: -2079.68484798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6470 3.5819 -2.3295 4.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6327 -146.8098 -156.6511 -7.3839 6.0794 -0.0269

JOB |

Energies

Energy Value Units
SCF Done: -2079.68484798 Eh
Zero-point correction 0.308951 Eh
Thermal correction to Energy 0.332020 Eh
Thermal correction to Enthalpy 0.332965 Eh
Thermal correction to Gibbs Free Energy 0.252578 Eh
Sum of electronic and zero-point Energies -2079.375897 Eh
Sum of electronic and thermal Energies -2079.352828 Eh
Sum of electronic and thermal Enthalpies -2079.351883 Eh
Sum of electronic and thermal Free Energies -2079.432270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6470 3.5819 -2.3295 4.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6327 -146.8098 -156.6511 -7.3839 6.0794 -0.0269

JOB |

Energies

Energy Value Units
SCF Done: -2079.68484798 Eh

Energy Value Units
HF -2079.684848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6470 3.5819 -2.3295 4.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6327 -146.8098 -156.6511 -7.3839 6.0794 -0.0269

JOB |

Energies

Energy Value Units
SCF Done: -2079.68484798 Eh

Energy Value Units
HF -2079.684848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6470 3.5819 -2.3295 4.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6327 -146.8098 -156.6511 -7.3839 6.0794 -0.0269

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2079.79222540 Eh

Energy Value Units
HF -2079.7922254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7215 3.3945 -2.4998 4.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0028 -145.9832 -155.3940 -6.8840 6.7047 0.3864

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