GENERAL INFO

Title: Chlorpyrifos-methyl_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388658
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H7Cl3NO3PS
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: -2671.88563666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4120 1.5298 -1.0090 1.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3506 -118.2885 -133.5535 1.6525 -0.8330 4.0609

JOB |

Energies

Energy Value Units
SCF Done: -2671.88563666 Eh
Zero-point correction 0.143042 Eh
Thermal correction to Energy 0.160727 Eh
Thermal correction to Enthalpy 0.161671 Eh
Thermal correction to Gibbs Free Energy 0.094546 Eh
Sum of electronic and zero-point Energies -2671.742594 Eh
Sum of electronic and thermal Energies -2671.724910 Eh
Sum of electronic and thermal Enthalpies -2671.723966 Eh
Sum of electronic and thermal Free Energies -2671.791091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4120 1.5298 -1.0090 1.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3506 -118.2885 -133.5535 1.6525 -0.8330 4.0609

JOB |

Energies

Energy Value Units
SCF Done: -2671.88563666 Eh

Energy Value Units
HF -2671.8856367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4120 1.5298 -1.0090 1.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3506 -118.2885 -133.5535 1.6525 -0.8330 4.0609

JOB |

Energies

Energy Value Units
SCF Done: -2671.88563666 Eh

Energy Value Units
HF -2671.8856367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4120 1.5298 -1.0090 1.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3506 -118.2885 -133.5535 1.6525 -0.8330 4.0609

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2671.98239975 Eh

Energy Value Units
HF -2671.9823998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2250 1.4761 -1.1838 1.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3731 -118.1748 -132.3264 1.6501 -1.4729 3.9885

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