GENERAL INFO

Title: 000280285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26O6P2
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: -1605.36180318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0043 1.0464 0.0022 1.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4619 -130.3087 -149.6828 0.0111 -16.3926 0.0228

JOB |

Energies

Energy Value Units
SCF Done: -1605.36174735 Eh
Zero-point correction 0.375168 Eh
Thermal correction to Energy 0.402909 Eh
Thermal correction to Enthalpy 0.403853 Eh
Thermal correction to Gibbs Free Energy 0.313826 Eh
Sum of electronic and zero-point Energies -1604.986579 Eh
Sum of electronic and thermal Energies -1604.958839 Eh
Sum of electronic and thermal Enthalpies -1604.957895 Eh
Sum of electronic and thermal Free Energies -1605.047921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 1.0463 -0.0015 1.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4181 -130.9227 -147.7227 -0.0081 -18.1116 -0.0046

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