GENERAL INFO

Title: 000228751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15O6P
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: -1219.56350307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3678 0.0187 -3.5580 3.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5619 -103.9219 -119.6942 -4.9922 11.8922 1.7246

JOB |

Energies

Energy Value Units
SCF Done: -1219.56334144 Eh
Zero-point correction 0.249492 Eh
Thermal correction to Energy 0.269219 Eh
Thermal correction to Enthalpy 0.270163 Eh
Thermal correction to Gibbs Free Energy 0.197750 Eh
Sum of electronic and zero-point Energies -1219.313850 Eh
Sum of electronic and thermal Energies -1219.294123 Eh
Sum of electronic and thermal Enthalpies -1219.293179 Eh
Sum of electronic and thermal Free Energies -1219.365591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5649 -0.0540 3.5326 3.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1349 -105.2275 -118.8271 3.3787 -11.4854 2.6041

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