GENERAL INFO

Title: Chlorethoxyfos_CONF85_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388699
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: -3041.65299519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5865 0.9670 -3.1191 3.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3440 -125.1544 -136.6672 1.1865 -9.8822 1.7856

JOB |

Energies

Energy Value Units
SCF Done: -3041.65299519 Eh
Zero-point correction 0.178300 Eh
Thermal correction to Energy 0.197515 Eh
Thermal correction to Enthalpy 0.198459 Eh
Thermal correction to Gibbs Free Energy 0.126986 Eh
Sum of electronic and zero-point Energies -3041.474695 Eh
Sum of electronic and thermal Energies -3041.455480 Eh
Sum of electronic and thermal Enthalpies -3041.454536 Eh
Sum of electronic and thermal Free Energies -3041.526009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5865 0.9670 -3.1191 3.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3440 -125.1544 -136.6672 1.1865 -9.8822 1.7856

JOB |

Energies

Energy Value Units
SCF Done: -3041.65299519 Eh

Energy Value Units
HF -3041.6529952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5865 0.9670 -3.1191 3.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3440 -125.1544 -136.6672 1.1865 -9.8822 1.7856

JOB |

Energies

Energy Value Units
SCF Done: -3041.65299519 Eh

Energy Value Units
HF -3041.6529952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5865 0.9670 -3.1191 3.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3440 -125.1544 -136.6672 1.1865 -9.8822 1.7856

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3041.74383734 Eh

Energy Value Units
HF -3041.7438373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6357 0.8978 -3.1211 3.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9557 -124.4341 -135.7986 0.8438 -9.4776 1.5742

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