GENERAL INFO

Title: Pyraclofos_CONF389_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387896
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: -2079.68546576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5940 2.9080 0.0214 3.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4648 -146.2519 -158.5006 7.5885 -0.0824 -0.2070

JOB |

Energies

Energy Value Units
SCF Done: -2079.68546576 Eh
Zero-point correction 0.309005 Eh
Thermal correction to Energy 0.332039 Eh
Thermal correction to Enthalpy 0.332983 Eh
Thermal correction to Gibbs Free Energy 0.253329 Eh
Sum of electronic and zero-point Energies -2079.376461 Eh
Sum of electronic and thermal Energies -2079.353427 Eh
Sum of electronic and thermal Enthalpies -2079.352483 Eh
Sum of electronic and thermal Free Energies -2079.432136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5940 2.9080 0.0214 3.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4648 -146.2519 -158.5006 7.5885 -0.0824 -0.2070

JOB |

Energies

Energy Value Units
SCF Done: -2079.68546576 Eh

Energy Value Units
HF -2079.6854658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5940 2.9080 0.0214 3.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4648 -146.2519 -158.5006 7.5885 -0.0824 -0.2070

JOB |

Energies

Energy Value Units
SCF Done: -2079.68546576 Eh

Energy Value Units
HF -2079.6854658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5940 2.9080 0.0214 3.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4648 -146.2519 -158.5006 7.5885 -0.0824 -0.2070

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2079.79262337 Eh

Energy Value Units
HF -2079.7926234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7077 2.6397 0.1206 3.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3608 -145.1881 -157.7088 6.6817 0.2712 -0.0881

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