GENERAL INFO

Title: 000270841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13Cl2O4P
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: -1797.76386554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0675 -0.5810 -1.1808 1.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4335 -105.7403 -101.8148 11.1335 -5.5133 8.3539

JOB |

Energies

Energy Value Units
SCF Done: -1797.76386575 Eh
Zero-point correction 0.193171 Eh
Thermal correction to Energy 0.210861 Eh
Thermal correction to Enthalpy 0.211806 Eh
Thermal correction to Gibbs Free Energy 0.142893 Eh
Sum of electronic and zero-point Energies -1797.570694 Eh
Sum of electronic and thermal Energies -1797.553004 Eh
Sum of electronic and thermal Enthalpies -1797.552060 Eh
Sum of electronic and thermal Free Energies -1797.620973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2203 1.6312 -0.4019 1.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1102 -90.2232 -109.4666 0.6743 12.1510 4.6585

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