GENERAL INFO

Title: Tetrachlorvinphos_CONF72_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387804
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: -2869.92380033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0415 0.3279 0.9048 0.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0084 -140.7946 -150.9154 1.4289 -4.1145 2.6497

JOB |

Energies

Energy Value Units
SCF Done: -2869.92380033 Eh
Zero-point correction 0.180506 Eh
Thermal correction to Energy 0.201703 Eh
Thermal correction to Enthalpy 0.202647 Eh
Thermal correction to Gibbs Free Energy 0.125332 Eh
Sum of electronic and zero-point Energies -2869.743294 Eh
Sum of electronic and thermal Energies -2869.722097 Eh
Sum of electronic and thermal Enthalpies -2869.721153 Eh
Sum of electronic and thermal Free Energies -2869.798468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0415 0.3279 0.9048 0.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0084 -140.7946 -150.9154 1.4289 -4.1145 2.6497

JOB |

Energies

Energy Value Units
SCF Done: -2869.92380033 Eh

Energy Value Units
HF -2869.9238003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0415 0.3279 0.9048 0.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0084 -140.7946 -150.9154 1.4289 -4.1145 2.6497

JOB |

Energies

Energy Value Units
SCF Done: -2869.92380033 Eh

Energy Value Units
HF -2869.9238003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0415 0.3279 0.9048 0.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0084 -140.7946 -150.9154 1.4289 -4.1145 2.6497

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2870.03713835 Eh

Energy Value Units
HF -2870.0371383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0354 0.3847 1.0632 1.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5303 -139.9261 -149.9785 1.9019 -3.4160 2.9134

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