GENERAL INFO

Title: Chlorpyrifos_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388650
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

JOB |

Energies

Energy Value Units
SCF Done: -2750.55198781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2125 0.8471 -3.9078 4.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3914 -133.6299 -146.1073 1.1055 10.2590 2.0997

JOB |

Energies

Energy Value Units
SCF Done: -2750.55198781 Eh
Zero-point correction 0.199561 Eh
Thermal correction to Energy 0.219784 Eh
Thermal correction to Enthalpy 0.220728 Eh
Thermal correction to Gibbs Free Energy 0.147210 Eh
Sum of electronic and zero-point Energies -2750.352426 Eh
Sum of electronic and thermal Energies -2750.332204 Eh
Sum of electronic and thermal Enthalpies -2750.331260 Eh
Sum of electronic and thermal Free Energies -2750.404777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2125 0.8471 -3.9078 4.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3915 -133.6299 -146.1073 1.1055 10.2590 2.0997

JOB |

Energies

Energy Value Units
SCF Done: -2750.55198781 Eh

Energy Value Units
HF -2750.5519878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2125 0.8471 -3.9078 4.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3915 -133.6299 -146.1073 1.1055 10.2590 2.0997

JOB |

Energies

Energy Value Units
SCF Done: -2750.55198781 Eh

Energy Value Units
HF -2750.5519878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2125 0.8471 -3.9078 4.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3915 -133.6299 -146.1073 1.1055 10.2590 2.0997

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2750.65204546 Eh

Energy Value Units
HF -2750.6520455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0234 0.8541 -3.8401 3.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3378 -133.2710 -145.2404 0.7526 10.0858 2.2392

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