GENERAL INFO

Title: Chlorethoxyfos_CONF85_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388689
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: -3041.65926017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6988 1.4759 -4.6413 5.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2753 -122.4142 -138.4082 1.1389 -13.9475 2.1082

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Energies

Energy Value Units
SCF Done: -3041.65926017 Eh
Zero-point correction 0.177558 Eh
Thermal correction to Energy 0.196864 Eh
Thermal correction to Enthalpy 0.197808 Eh
Thermal correction to Gibbs Free Energy 0.126180 Eh
Sum of electronic and zero-point Energies -3041.481702 Eh
Sum of electronic and thermal Energies -3041.462397 Eh
Sum of electronic and thermal Enthalpies -3041.461452 Eh
Sum of electronic and thermal Free Energies -3041.533081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6988 1.4759 -4.6413 5.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2753 -122.4142 -138.4082 1.1389 -13.9475 2.1082

JOB |

Energies

Energy Value Units
SCF Done: -3041.65926017 Eh

Energy Value Units
HF -3041.6592602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6988 1.4759 -4.6413 5.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2752 -122.4142 -138.4082 1.1389 -13.9475 2.1082

JOB |

Energies

Energy Value Units
SCF Done: -3041.65926017 Eh

Energy Value Units
HF -3041.6592602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6988 1.4759 -4.6413 5.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2752 -122.4142 -138.4082 1.1389 -13.9475 2.1082

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3041.74864950 Eh

Energy Value Units
HF -3041.7486495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8074 1.4035 -4.7180 5.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9416 -121.7274 -137.6082 0.7681 -13.5584 1.8713

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