GENERAL INFO

Title: 000215796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26Cl3O4P
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: -2531.91557591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4673 1.4750 3.7514 6.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9707 -146.2067 -162.9909 0.8533 -1.1462 -4.7068

JOB |

Energies

Energy Value Units
SCF Done: -2531.91552511 Eh
Zero-point correction 0.379818 Eh
Thermal correction to Energy 0.408214 Eh
Thermal correction to Enthalpy 0.409158 Eh
Thermal correction to Gibbs Free Energy 0.312494 Eh
Sum of electronic and zero-point Energies -2531.535707 Eh
Sum of electronic and thermal Energies -2531.507311 Eh
Sum of electronic and thermal Enthalpies -2531.506367 Eh
Sum of electronic and thermal Free Energies -2531.603031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3316 1.4136 -3.9302 6.0172

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4400 -146.0796 -163.8090 -4.3875 -4.6810 0.3092

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