GENERAL INFO

Title: Tetrachlorvinphos_CONF60_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387807
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: -2869.92320766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0668 -0.4138 0.3941 0.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1366 -140.3435 -150.3599 -3.1865 2.9925 3.4102

JOB |

Energies

Energy Value Units
SCF Done: -2869.92320766 Eh
Zero-point correction 0.180867 Eh
Thermal correction to Energy 0.201845 Eh
Thermal correction to Enthalpy 0.202790 Eh
Thermal correction to Gibbs Free Energy 0.126773 Eh
Sum of electronic and zero-point Energies -2869.742341 Eh
Sum of electronic and thermal Energies -2869.721362 Eh
Sum of electronic and thermal Enthalpies -2869.720418 Eh
Sum of electronic and thermal Free Energies -2869.796434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0668 -0.4138 0.3941 0.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1366 -140.3435 -150.3599 -3.1865 2.9925 3.4102

JOB |

Energies

Energy Value Units
SCF Done: -2869.92320766 Eh

Energy Value Units
HF -2869.9232077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0668 -0.4138 0.3941 0.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1366 -140.3435 -150.3599 -3.1865 2.9925 3.4102

JOB |

Energies

Energy Value Units
SCF Done: -2869.92320766 Eh

Energy Value Units
HF -2869.9232077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0668 -0.4138 0.3941 0.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1366 -140.3435 -150.3599 -3.1865 2.9925 3.4102

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2870.03652752 Eh

Energy Value Units
HF -2870.0365275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0955 -0.5549 0.5457 0.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8779 -139.2580 -149.4050 -3.5944 3.0098 3.0514

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