GENERAL INFO

Title: 000294588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22Cl2NO6P
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: -2350.65100272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7698 3.4650 1.8024 4.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9526 -171.6379 -166.6538 1.6686 2.2028 3.8819

JOB |

Energies

Energy Value Units
SCF Done: -2350.65098578 Eh
Zero-point correction 0.359755 Eh
Thermal correction to Energy 0.388680 Eh
Thermal correction to Enthalpy 0.389624 Eh
Thermal correction to Gibbs Free Energy 0.292910 Eh
Sum of electronic and zero-point Energies -2350.291231 Eh
Sum of electronic and thermal Energies -2350.262306 Eh
Sum of electronic and thermal Enthalpies -2350.261361 Eh
Sum of electronic and thermal Free Energies -2350.358076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0299 3.5455 2.4980 4.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6686 -164.9877 -173.4109 0.2886 3.3734 0.1391

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