GENERAL INFO

Title: dichlorvos_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387703
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1719.56433620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1793 1.7938 4.5707 5.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0608 -78.7417 -89.0861 -7.1371 -15.1504 -4.7822

JOB |

Energies

Energy Value Units
SCF Done: -1719.56433620 Eh
Zero-point correction 0.119363 Eh
Thermal correction to Energy 0.133153 Eh
Thermal correction to Enthalpy 0.134097 Eh
Thermal correction to Gibbs Free Energy 0.075432 Eh
Sum of electronic and zero-point Energies -1719.444973 Eh
Sum of electronic and thermal Energies -1719.431183 Eh
Sum of electronic and thermal Enthalpies -1719.430239 Eh
Sum of electronic and thermal Free Energies -1719.488904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1793 1.7938 4.5707 5.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0608 -78.7417 -89.0861 -7.1371 -15.1504 -4.7822

JOB |

Energies

Energy Value Units
SCF Done: -1719.56433620 Eh

Energy Value Units
HF -1719.5643362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1793 1.7938 4.5707 5.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0608 -78.7417 -89.0861 -7.1371 -15.1504 -4.7822

JOB |

Energies

Energy Value Units
SCF Done: -1719.56433620 Eh

Energy Value Units
HF -1719.5643362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1793 1.7938 4.5707 5.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0608 -78.7417 -89.0861 -7.1371 -15.1504 -4.7822

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1719.64944414 Eh

Energy Value Units
HF -1719.6494441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1559 1.9253 4.4735 5.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7294 -78.4670 -88.2193 -7.1801 -14.6090 -4.8795

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