GENERAL INFO

Title: Trichlorfon_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387748
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C4H8Cl3O4P
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: -2180.38166541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5942 1.9418 -1.4543 3.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9031 -96.2601 -102.1911 -0.2740 5.1989 3.2654

JOB |

Energies

Energy Value Units
SCF Done: -2180.38166541 Eh
Zero-point correction 0.132974 Eh
Thermal correction to Energy 0.148265 Eh
Thermal correction to Enthalpy 0.149209 Eh
Thermal correction to Gibbs Free Energy 0.089336 Eh
Sum of electronic and zero-point Energies -2180.248692 Eh
Sum of electronic and thermal Energies -2180.233401 Eh
Sum of electronic and thermal Enthalpies -2180.232457 Eh
Sum of electronic and thermal Free Energies -2180.292329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5942 1.9418 -1.4543 3.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9031 -96.2601 -102.1911 -0.2740 5.1989 3.2654

JOB |

Energies

Energy Value Units
SCF Done: -2180.38166541 Eh

Energy Value Units
HF -2180.3816654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5942 1.9418 -1.4543 3.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9031 -96.2601 -102.1911 -0.2740 5.1989 3.2654

JOB |

Energies

Energy Value Units
SCF Done: -2180.38166541 Eh

Energy Value Units
HF -2180.3816654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5942 1.9418 -1.4543 3.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9031 -96.2601 -102.1911 -0.2740 5.1989 3.2654

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2180.46350371 Eh

Energy Value Units
HF -2180.4635037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5066 1.8057 -1.5274 3.4462

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6294 -95.3843 -101.1817 -0.2407 5.3484 3.0870

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