GENERAL INFO

Title: Dimethylvinphos_E_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388549
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl3O4P
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: -2410.30424807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6988 -1.7790 1.8511 2.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9844 -128.7827 -136.1886 0.4766 -13.9071 -2.7901

JOB |

Energies

Energy Value Units
SCF Done: -2410.30424807 Eh
Zero-point correction 0.190612 Eh
Thermal correction to Energy 0.210158 Eh
Thermal correction to Enthalpy 0.211102 Eh
Thermal correction to Gibbs Free Energy 0.139567 Eh
Sum of electronic and zero-point Energies -2410.113636 Eh
Sum of electronic and thermal Energies -2410.094090 Eh
Sum of electronic and thermal Enthalpies -2410.093146 Eh
Sum of electronic and thermal Free Energies -2410.164681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6988 -1.7790 1.8511 2.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9844 -128.7827 -136.1886 0.4766 -13.9071 -2.7901

JOB |

Energies

Energy Value Units
SCF Done: -2410.30424807 Eh

Energy Value Units
HF -2410.3042481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6988 -1.7790 1.8511 2.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9844 -128.7827 -136.1886 0.4766 -13.9071 -2.7901

JOB |

Energies

Energy Value Units
SCF Done: -2410.30424807 Eh

Energy Value Units
HF -2410.3042481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6988 -1.7790 1.8511 2.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9844 -128.7827 -136.1886 0.4766 -13.9071 -2.7901

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2410.41107000 Eh

Energy Value Units
HF -2410.41107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5179 -1.7358 1.9023 2.6268

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6326 -128.2806 -135.6052 0.6599 -13.5291 -2.7406

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