GENERAL INFO

Title: 000291962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25O7P
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: -1376.84749524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0924 -0.2170 -2.1532 3.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4133 -119.8872 -142.6475 -11.3544 2.2274 -1.1337

JOB |

Energies

Energy Value Units
SCF Done: -1376.84755530 Eh
Zero-point correction 0.372621 Eh
Thermal correction to Energy 0.400607 Eh
Thermal correction to Enthalpy 0.401551 Eh
Thermal correction to Gibbs Free Energy 0.307934 Eh
Sum of electronic and zero-point Energies -1376.474934 Eh
Sum of electronic and thermal Energies -1376.446948 Eh
Sum of electronic and thermal Enthalpies -1376.446004 Eh
Sum of electronic and thermal Free Energies -1376.539622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0586 0.0701 2.2109 3.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1492 -122.0509 -142.4418 10.9477 -2.3187 -1.9251

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