GENERAL INFO

Title: 000276339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8Cl3O3P
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: -2141.53926293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7786 0.0987 2.0238 5.1904

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3023 -95.3090 -106.4341 0.0234 1.5896 -1.0092

JOB |

Energies

Energy Value Units
SCF Done: -2141.53927360 Eh
Zero-point correction 0.132571 Eh
Thermal correction to Energy 0.146453 Eh
Thermal correction to Enthalpy 0.147397 Eh
Thermal correction to Gibbs Free Energy 0.090291 Eh
Sum of electronic and zero-point Energies -2141.406702 Eh
Sum of electronic and thermal Energies -2141.392821 Eh
Sum of electronic and thermal Enthalpies -2141.391877 Eh
Sum of electronic and thermal Free Energies -2141.448982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8350 -0.0051 1.8876 5.1904

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9982 -95.2382 -106.4302 -0.0955 -2.2458 0.4862

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