GENERAL INFO

Title: dichlorvos_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387704
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

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Energies

Energy Value Units
SCF Done: -1719.56551518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0491 3.5036 2.7304 4.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9928 -85.0792 -80.7999 -9.4609 -10.2614 -8.0622

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Energies

Energy Value Units
SCF Done: -1719.56551518 Eh
Zero-point correction 0.119340 Eh
Thermal correction to Energy 0.133160 Eh
Thermal correction to Enthalpy 0.134105 Eh
Thermal correction to Gibbs Free Energy 0.075419 Eh
Sum of electronic and zero-point Energies -1719.446175 Eh
Sum of electronic and thermal Energies -1719.432355 Eh
Sum of electronic and thermal Enthalpies -1719.431411 Eh
Sum of electronic and thermal Free Energies -1719.490096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0491 3.5036 2.7304 4.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9928 -85.0792 -80.7999 -9.4609 -10.2614 -8.0622

JOB |

Energies

Energy Value Units
SCF Done: -1719.56551518 Eh

Energy Value Units
HF -1719.5655152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0491 3.5036 2.7304 4.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9928 -85.0792 -80.7999 -9.4609 -10.2614 -8.0622

JOB |

Energies

Energy Value Units
SCF Done: -1719.56551518 Eh

Energy Value Units
HF -1719.5655152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0491 3.5036 2.7304 4.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9928 -85.0792 -80.7999 -9.4609 -10.2614 -8.0622

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1719.65048169 Eh

Energy Value Units
HF -1719.6504817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1638 3.5910 2.6364 4.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1603 -84.7259 -80.1033 -9.4881 -9.8064 -7.8437

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