GENERAL INFO

Title: Chlorpyrifos_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388652
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: -2750.55211358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0381 1.1440 -1.2656 1.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7185 -130.8706 -147.5678 -2.0193 0.2489 2.3878

JOB |

Energies

Energy Value Units
SCF Done: -2750.55211358 Eh
Zero-point correction 0.199596 Eh
Thermal correction to Energy 0.219817 Eh
Thermal correction to Enthalpy 0.220761 Eh
Thermal correction to Gibbs Free Energy 0.146983 Eh
Sum of electronic and zero-point Energies -2750.352517 Eh
Sum of electronic and thermal Energies -2750.332296 Eh
Sum of electronic and thermal Enthalpies -2750.331352 Eh
Sum of electronic and thermal Free Energies -2750.405130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0381 1.1440 -1.2656 1.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7185 -130.8706 -147.5678 -2.0193 0.2489 2.3878

JOB |

Energies

Energy Value Units
SCF Done: -2750.55211358 Eh

Energy Value Units
HF -2750.5521136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0381 1.1440 -1.2656 1.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7185 -130.8706 -147.5678 -2.0193 0.2489 2.3878

JOB |

Energies

Energy Value Units
SCF Done: -2750.55211358 Eh

Energy Value Units
HF -2750.5521136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0381 1.1440 -1.2656 1.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7185 -130.8706 -147.5678 -2.0193 0.2489 2.3878

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2750.65270398 Eh

Energy Value Units
HF -2750.652704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1269 1.0712 -1.4262 1.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9835 -130.6176 -146.4105 -2.0156 0.7776 2.4837

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