GENERAL INFO

Title: 000013745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 4 O 4 P 1
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: -2867.51887394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6026 2.0702 -0.1058 3.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9185 -154.2808 -133.0096 -6.9654 -1.7408 -3.3756

JOB |

Energies

Energy Value Units
SCF Done: -2867.51882578 Eh
Zero-point correction 0.173897 Eh
Thermal correction to Energy 0.196047 Eh
Thermal correction to Enthalpy 0.196991 Eh
Thermal correction to Gibbs Free Energy 0.118966 Eh
Sum of electronic and zero-point Energies -2867.344929 Eh
Sum of electronic and thermal Energies -2867.322779 Eh
Sum of electronic and thermal Enthalpies -2867.321835 Eh
Sum of electronic and thermal Free Energies -2867.399860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4696 -0.0742 2.2289 3.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5238 -133.5578 -154.2557 1.9855 5.7638 -5.2365

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