GENERAL INFO

Title: 000228643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23O6P
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: -1376.54236298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9921 -2.0196 -0.9590 2.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8279 -139.3659 -132.3948 -8.7023 9.0704 -1.4798

JOB |

Energies

Energy Value Units
SCF Done: -1376.54225836 Eh
Zero-point correction 0.358530 Eh
Thermal correction to Energy 0.383646 Eh
Thermal correction to Enthalpy 0.384590 Eh
Thermal correction to Gibbs Free Energy 0.299772 Eh
Sum of electronic and zero-point Energies -1376.183729 Eh
Sum of electronic and thermal Energies -1376.158612 Eh
Sum of electronic and thermal Enthalpies -1376.157668 Eh
Sum of electronic and thermal Free Energies -1376.242486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7590 2.3170 -0.2003 2.4464

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0507 -138.3965 -136.4229 1.6845 -9.3176 4.0649

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