GENERAL INFO

Title: Chlorpyrifos_CONF55_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388639
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: -2750.55902588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9549 1.2968 -0.2839 3.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1389 -137.5072 -129.1577 -12.7438 2.0578 12.5729

JOB |

Energies

Energy Value Units
SCF Done: -2750.55902588 Eh
Zero-point correction 0.198992 Eh
Thermal correction to Energy 0.219134 Eh
Thermal correction to Enthalpy 0.220079 Eh
Thermal correction to Gibbs Free Energy 0.146399 Eh
Sum of electronic and zero-point Energies -2750.360034 Eh
Sum of electronic and thermal Energies -2750.339892 Eh
Sum of electronic and thermal Enthalpies -2750.338947 Eh
Sum of electronic and thermal Free Energies -2750.412627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9549 1.2968 -0.2839 3.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1388 -137.5072 -129.1577 -12.7438 2.0577 12.5729

JOB |

Energies

Energy Value Units
SCF Done: -2750.55902588 Eh

Energy Value Units
HF -2750.5590259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9549 1.2968 -0.2839 3.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1388 -137.5072 -129.1577 -12.7438 2.0578 12.5729

JOB |

Energies

Energy Value Units
SCF Done: -2750.55902588 Eh

Energy Value Units
HF -2750.5590259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9549 1.2968 -0.2839 3.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1388 -137.5072 -129.1577 -12.7438 2.0578 12.5729

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2750.65869789 Eh

Energy Value Units
HF -2750.6586979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9662 1.1229 -0.2483 3.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2968 -136.6667 -128.5421 -12.6195 2.0288 11.8775

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