GENERAL INFO

Title: Chlorpyrifos-methyl_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388657
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: -2671.88563674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4104 1.5289 -1.0082 1.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3506 -118.2959 -133.5471 1.6535 -0.8257 4.0669

JOB |

Energies

Energy Value Units
SCF Done: -2671.88563674 Eh
Zero-point correction 0.143041 Eh
Thermal correction to Energy 0.160725 Eh
Thermal correction to Enthalpy 0.161669 Eh
Thermal correction to Gibbs Free Energy 0.094548 Eh
Sum of electronic and zero-point Energies -2671.742596 Eh
Sum of electronic and thermal Energies -2671.724912 Eh
Sum of electronic and thermal Enthalpies -2671.723968 Eh
Sum of electronic and thermal Free Energies -2671.791089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4104 1.5289 -1.0082 1.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3506 -118.2959 -133.5471 1.6535 -0.8257 4.0669

JOB |

Energies

Energy Value Units
SCF Done: -2671.88563674 Eh

Energy Value Units
HF -2671.8856367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4104 1.5289 -1.0082 1.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3506 -118.2959 -133.5471 1.6535 -0.8257 4.0669

JOB |

Energies

Energy Value Units
SCF Done: -2671.88563674 Eh

Energy Value Units
HF -2671.8856367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4104 1.5289 -1.0082 1.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3506 -118.2959 -133.5471 1.6535 -0.8257 4.0669

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2671.98239500 Eh

Energy Value Units
HF -2671.982395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2234 1.4752 -1.1830 1.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3735 -118.1820 -132.3202 1.6512 -1.4663 3.9939

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