GENERAL INFO

Title: Chlorpyrifos_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388640
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H11Cl3NO3PS
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2750.55928289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6052 2.9654 -6.4282 7.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3174 -133.4269 -145.5484 -2.1998 14.2945 6.4047

JOB |

Energies

Energy Value Units
SCF Done: -2750.55928289 Eh
Zero-point correction 0.198853 Eh
Thermal correction to Energy 0.219129 Eh
Thermal correction to Enthalpy 0.220074 Eh
Thermal correction to Gibbs Free Energy 0.146357 Eh
Sum of electronic and zero-point Energies -2750.360430 Eh
Sum of electronic and thermal Energies -2750.340154 Eh
Sum of electronic and thermal Enthalpies -2750.339209 Eh
Sum of electronic and thermal Free Energies -2750.412926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6052 2.9654 -6.4282 7.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3174 -133.4269 -145.5484 -2.1998 14.2945 6.4047

JOB |

Energies

Energy Value Units
SCF Done: -2750.55928289 Eh

Energy Value Units
HF -2750.5592829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6052 2.9654 -6.4282 7.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3174 -133.4269 -145.5484 -2.1998 14.2945 6.4047

JOB |

Energies

Energy Value Units
SCF Done: -2750.55928289 Eh

Energy Value Units
HF -2750.5592829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6052 2.9654 -6.4282 7.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3174 -133.4269 -145.5484 -2.1998 14.2945 6.4047

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2750.65795258 Eh

Energy Value Units
HF -2750.6579526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3620 3.0133 -6.3506 7.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3593 -133.2328 -144.6577 -2.4156 14.1220 6.5696

Report data Creative Commons License
This HTML file Creative Commons License