GENERAL INFO

Title: 000246279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7Cl4O5P
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -2865.36430359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8221 -1.2781 2.0498 2.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7687 -142.0895 -135.1868 -15.7207 1.0905 7.9207

JOB |

Energies

Energy Value Units
SCF Done: -2865.36427873 Eh
Zero-point correction 0.144601 Eh
Thermal correction to Energy 0.165825 Eh
Thermal correction to Enthalpy 0.166770 Eh
Thermal correction to Gibbs Free Energy 0.091634 Eh
Sum of electronic and zero-point Energies -2865.219677 Eh
Sum of electronic and thermal Energies -2865.198453 Eh
Sum of electronic and thermal Enthalpies -2865.197509 Eh
Sum of electronic and thermal Free Energies -2865.272645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7809 0.2513 -2.4154 2.5509

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1985 -133.0553 -142.6639 13.9708 -8.7879 7.1857

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