GENERAL INFO

Title: Chlorethoxyfos_CONF112_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388703
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

JOB |

Energies

Energy Value Units
SCF Done: -3041.65349623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2510 -0.7070 -3.0885 3.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0043 -123.6438 -135.7671 0.4933 9.9172 -0.6192

JOB |

Energies

Energy Value Units
SCF Done: -3041.65349623 Eh
Zero-point correction 0.178136 Eh
Thermal correction to Energy 0.197457 Eh
Thermal correction to Enthalpy 0.198401 Eh
Thermal correction to Gibbs Free Energy 0.126164 Eh
Sum of electronic and zero-point Energies -3041.475360 Eh
Sum of electronic and thermal Energies -3041.456039 Eh
Sum of electronic and thermal Enthalpies -3041.455095 Eh
Sum of electronic and thermal Free Energies -3041.527332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2510 -0.7070 -3.0885 3.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0043 -123.6438 -135.7671 0.4933 9.9172 -0.6192

JOB |

Energies

Energy Value Units
SCF Done: -3041.65349623 Eh

Energy Value Units
HF -3041.6534962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2510 -0.7070 -3.0885 3.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0043 -123.6438 -135.7671 0.4933 9.9172 -0.6192

JOB |

Energies

Energy Value Units
SCF Done: -3041.65349623 Eh

Energy Value Units
HF -3041.6534962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2510 -0.7070 -3.0885 3.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0043 -123.6438 -135.7671 0.4933 9.9172 -0.6192

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3041.74450020 Eh

Energy Value Units
HF -3041.7445002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2975 -0.6521 -3.0942 3.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5163 -123.0240 -134.9174 0.2289 9.5516 -0.4464

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