GENERAL INFO

Title: 000150029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Cl 2 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: -1757.25608703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5478 4.3195 -2.5680 5.0550

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5898 -91.6903 -92.4057 -5.1039 3.4055 5.3954

JOB |

Energies

Energy Value Units
SCF Done: -1757.25606421 Eh
Zero-point correction 0.141160 Eh
Thermal correction to Energy 0.157750 Eh
Thermal correction to Enthalpy 0.158694 Eh
Thermal correction to Gibbs Free Energy 0.094558 Eh
Sum of electronic and zero-point Energies -1757.114905 Eh
Sum of electronic and thermal Energies -1757.098314 Eh
Sum of electronic and thermal Enthalpies -1757.097370 Eh
Sum of electronic and thermal Free Energies -1757.161506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3091 4.8636 -0.4328 5.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1073 -95.7809 -87.1128 6.0254 -0.6953 -2.4660

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