GENERAL INFO

Title: 000257817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4Cl3O3P
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: -2215.31399933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6183 1.5512 -0.1681 2.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9129 -108.0073 -110.3251 2.4398 1.4607 1.4652

JOB |

Energies

Energy Value Units
SCF Done: -2215.31405617 Eh
Zero-point correction 0.098743 Eh
Thermal correction to Energy 0.113415 Eh
Thermal correction to Enthalpy 0.114359 Eh
Thermal correction to Gibbs Free Energy 0.052807 Eh
Sum of electronic and zero-point Energies -2215.215313 Eh
Sum of electronic and thermal Energies -2215.200641 Eh
Sum of electronic and thermal Enthalpies -2215.199697 Eh
Sum of electronic and thermal Free Energies -2215.261249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7461 -1.3076 -0.5453 2.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9454 -108.0168 -110.7473 4.7172 -1.4136 -0.3959

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