GENERAL INFO

Title: Chlorfenvinphos_CONF202_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388688
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H14Cl3O4P
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: -2488.97246453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0846 -1.0512 2.4345 3.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5689 -146.0675 -151.6583 -2.2767 -5.3241 -6.0191

JOB |

Energies

Energy Value Units
SCF Done: -2488.97246453 Eh
Zero-point correction 0.247280 Eh
Thermal correction to Energy 0.269278 Eh
Thermal correction to Enthalpy 0.270223 Eh
Thermal correction to Gibbs Free Energy 0.192276 Eh
Sum of electronic and zero-point Energies -2488.725184 Eh
Sum of electronic and thermal Energies -2488.703186 Eh
Sum of electronic and thermal Enthalpies -2488.702242 Eh
Sum of electronic and thermal Free Energies -2488.780189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0846 -1.0512 2.4345 3.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5689 -146.0675 -151.6583 -2.2767 -5.3241 -6.0191

JOB |

Energies

Energy Value Units
SCF Done: -2488.97246453 Eh

Energy Value Units
HF -2488.9724645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0846 -1.0512 2.4345 3.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5689 -146.0675 -151.6583 -2.2767 -5.3241 -6.0191

JOB |

Energies

Energy Value Units
SCF Done: -2488.97246453 Eh

Energy Value Units
HF -2488.9724645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0846 -1.0512 2.4345 3.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5689 -146.0675 -151.6583 -2.2767 -5.3241 -6.0191

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2489.08333762 Eh

Energy Value Units
HF -2489.0833376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0643 -1.1366 2.4395 3.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2464 -145.1813 -150.9320 -1.9071 -5.4336 -5.7234

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