GENERAL INFO

Title: Chlormephos_CONF124_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388666
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C5H12ClO2PS2
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: -1946.45363462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2249 1.1779 3.6978 3.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1887 -90.2711 -97.4439 3.7866 10.7006 -7.6533

JOB |

Energies

Energy Value Units
SCF Done: -1946.45363462 Eh
Zero-point correction 0.175590 Eh
Thermal correction to Energy 0.190846 Eh
Thermal correction to Enthalpy 0.191790 Eh
Thermal correction to Gibbs Free Energy 0.130343 Eh
Sum of electronic and zero-point Energies -1946.278044 Eh
Sum of electronic and thermal Energies -1946.262789 Eh
Sum of electronic and thermal Enthalpies -1946.261844 Eh
Sum of electronic and thermal Free Energies -1946.323292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2249 1.1779 3.6978 3.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1887 -90.2711 -97.4440 3.7866 10.7006 -7.6533

JOB |

Energies

Energy Value Units
SCF Done: -1946.45363462 Eh

Energy Value Units
HF -1946.4536346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2249 1.1779 3.6978 3.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1887 -90.2711 -97.4439 3.7866 10.7006 -7.6533

JOB |

Energies

Energy Value Units
SCF Done: -1946.45363462 Eh

Energy Value Units
HF -1946.4536346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2249 1.1779 3.6978 3.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1887 -90.2711 -97.4439 3.7866 10.7006 -7.6533

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1946.52180323 Eh

Energy Value Units
HF -1946.5218032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3204 1.1377 3.7645 3.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7147 -89.7161 -96.7864 3.6611 10.4753 -7.4284

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