GENERAL INFO

Title: 000270847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9Cl2O3P
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: -1682.17370838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7251 -0.0272 -2.5756 5.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7418 -84.7799 -92.1002 -0.9394 -1.9825 -0.9235

JOB |

Energies

Energy Value Units
SCF Done: -1682.17363892 Eh
Zero-point correction 0.142934 Eh
Thermal correction to Energy 0.155471 Eh
Thermal correction to Enthalpy 0.156415 Eh
Thermal correction to Gibbs Free Energy 0.102261 Eh
Sum of electronic and zero-point Energies -1682.030705 Eh
Sum of electronic and thermal Energies -1682.018168 Eh
Sum of electronic and thermal Enthalpies -1682.017224 Eh
Sum of electronic and thermal Free Energies -1682.071378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7159 -0.0398 -2.5931 5.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0126 -84.7242 -92.5956 -0.1639 1.0256 0.0545

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