GENERAL INFO

Title: Chlorethoxyfos_CONF74_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388690
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H11Cl4O3PS
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -3041.65834599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2676 0.7221 -5.3610 5.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2844 -122.6923 -133.7695 -4.3553 -14.7911 -2.4073

JOB |

Energies

Energy Value Units
SCF Done: -3041.65834599 Eh
Zero-point correction 0.177718 Eh
Thermal correction to Energy 0.196921 Eh
Thermal correction to Enthalpy 0.197866 Eh
Thermal correction to Gibbs Free Energy 0.126728 Eh
Sum of electronic and zero-point Energies -3041.480628 Eh
Sum of electronic and thermal Energies -3041.461425 Eh
Sum of electronic and thermal Enthalpies -3041.460480 Eh
Sum of electronic and thermal Free Energies -3041.531618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2676 0.7221 -5.3610 5.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2844 -122.6923 -133.7695 -4.3553 -14.7911 -2.4073

JOB |

Energies

Energy Value Units
SCF Done: -3041.65834599 Eh

Energy Value Units
HF -3041.658346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2676 0.7221 -5.3610 5.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2844 -122.6923 -133.7695 -4.3553 -14.7911 -2.4073

JOB |

Energies

Energy Value Units
SCF Done: -3041.65834599 Eh

Energy Value Units
HF -3041.658346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2676 0.7221 -5.3610 5.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2844 -122.6923 -133.7695 -4.3553 -14.7911 -2.4073

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3041.74758461 Eh

Energy Value Units
HF -3041.7475846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4253 0.6735 -5.4228 5.4810

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5162 -122.1664 -133.0452 -4.4180 -14.4374 -2.4967

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