GENERAL INFO

Title: dichlorvos_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387709
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C4H7Cl2O4P
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: -1719.55182691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1003 2.1206 2.5149 3.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5698 -82.5125 -84.6797 -5.4303 -9.0320 -6.6812

JOB |

Energies

Energy Value Units
SCF Done: -1719.55182691 Eh
Zero-point correction 0.119891 Eh
Thermal correction to Energy 0.133551 Eh
Thermal correction to Enthalpy 0.134495 Eh
Thermal correction to Gibbs Free Energy 0.076388 Eh
Sum of electronic and zero-point Energies -1719.431936 Eh
Sum of electronic and thermal Energies -1719.418276 Eh
Sum of electronic and thermal Enthalpies -1719.417332 Eh
Sum of electronic and thermal Free Energies -1719.475439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1003 2.1206 2.5149 3.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5698 -82.5125 -84.6797 -5.4303 -9.0320 -6.6812

JOB |

Energies

Energy Value Units
SCF Done: -1719.55182691 Eh

Energy Value Units
HF -1719.5518269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1003 2.1206 2.5149 3.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5698 -82.5125 -84.6797 -5.4303 -9.0320 -6.6812

JOB |

Energies

Energy Value Units
SCF Done: -1719.55182691 Eh

Energy Value Units
HF -1719.5518269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1003 2.1206 2.5149 3.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5698 -82.5125 -84.6797 -5.4303 -9.0320 -6.6812

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1719.63849798 Eh

Energy Value Units
HF -1719.638498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1723 2.1971 2.4112 3.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7491 -82.2750 -83.8989 -5.4956 -8.5540 -6.5112

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