GENERAL INFO

Title: Tetrachlorvinphos_CONF79_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387803
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl4O4P
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: -2869.92306325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9323 -2.0643 2.9456 3.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7926 -134.9925 -154.2208 -5.2484 6.1906 -1.4314

JOB |

Energies

Energy Value Units
SCF Done: -2869.92306325 Eh
Zero-point correction 0.180700 Eh
Thermal correction to Energy 0.201710 Eh
Thermal correction to Enthalpy 0.202654 Eh
Thermal correction to Gibbs Free Energy 0.126769 Eh
Sum of electronic and zero-point Energies -2869.742364 Eh
Sum of electronic and thermal Energies -2869.721353 Eh
Sum of electronic and thermal Enthalpies -2869.720409 Eh
Sum of electronic and thermal Free Energies -2869.796295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9323 -2.0643 2.9456 3.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7926 -134.9925 -154.2208 -5.2484 6.1906 -1.4314

JOB |

Energies

Energy Value Units
SCF Done: -2869.92306325 Eh

Energy Value Units
HF -2869.9230633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9323 -2.0643 2.9456 3.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7926 -134.9925 -154.2208 -5.2484 6.1906 -1.4314

JOB |

Energies

Energy Value Units
SCF Done: -2869.92306326 Eh

Energy Value Units
HF -2869.9230633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9323 -2.0643 2.9456 3.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7926 -134.9925 -154.2208 -5.2484 6.1906 -1.4314

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2870.03572270 Eh

Energy Value Units
HF -2870.0357227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7790 -2.0614 2.9052 3.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5406 -134.5216 -153.3373 -5.5889 5.8646 -1.3388

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