GENERAL INFO

Title: 000259987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26Cl2O6P2
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: -2525.32677783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -2.8710 -0.0001 2.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8428 -148.3931 -179.1428 -0.0205 -22.3224 -0.0166

JOB |

Energies

Energy Value Units
SCF Done: -2525.32664155 Eh
Zero-point correction 0.378398 Eh
Thermal correction to Energy 0.406604 Eh
Thermal correction to Enthalpy 0.407548 Eh
Thermal correction to Gibbs Free Energy 0.315117 Eh
Sum of electronic and zero-point Energies -2524.948244 Eh
Sum of electronic and thermal Energies -2524.920037 Eh
Sum of electronic and thermal Enthalpies -2524.919093 Eh
Sum of electronic and thermal Free Energies -2525.011525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 2.8712 0.0002 2.8712

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5317 -147.7013 -189.4603 0.0010 18.0798 0.0011

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