GENERAL INFO

Title: Chlorpyrifos_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388651
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: -2750.55289788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0828 1.3934 -1.4522 2.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4286 -131.5548 -147.6007 -2.7931 0.4110 3.3937

JOB |

Energies

Energy Value Units
SCF Done: -2750.55289788 Eh
Zero-point correction 0.199779 Eh
Thermal correction to Energy 0.219904 Eh
Thermal correction to Enthalpy 0.220848 Eh
Thermal correction to Gibbs Free Energy 0.147557 Eh
Sum of electronic and zero-point Energies -2750.353119 Eh
Sum of electronic and thermal Energies -2750.332994 Eh
Sum of electronic and thermal Enthalpies -2750.332050 Eh
Sum of electronic and thermal Free Energies -2750.405341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0828 1.3934 -1.4522 2.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4286 -131.5548 -147.6007 -2.7931 0.4110 3.3937

JOB |

Energies

Energy Value Units
SCF Done: -2750.55289788 Eh

Energy Value Units
HF -2750.5528979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0828 1.3934 -1.4522 2.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4286 -131.5548 -147.6007 -2.7931 0.4110 3.3937

JOB |

Energies

Energy Value Units
SCF Done: -2750.55289788 Eh

Energy Value Units
HF -2750.5528979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0828 1.3934 -1.4522 2.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4286 -131.5548 -147.6007 -2.7931 0.4110 3.3937

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2750.65326032 Eh

Energy Value Units
HF -2750.6532603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0558 1.3116 -1.5985 2.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7248 -131.2305 -146.5068 -2.7291 0.9797 3.4766

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