GENERAL INFO

Title: 000252635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15O6P
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: -1143.46795723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7422 2.8120 -2.3573 3.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8638 -106.0052 -102.7353 12.7343 -2.0506 8.2794

JOB |

Energies

Energy Value Units
SCF Done: -1143.46796469 Eh
Zero-point correction 0.234438 Eh
Thermal correction to Energy 0.253692 Eh
Thermal correction to Enthalpy 0.254636 Eh
Thermal correction to Gibbs Free Energy 0.187498 Eh
Sum of electronic and zero-point Energies -1143.233526 Eh
Sum of electronic and thermal Energies -1143.214273 Eh
Sum of electronic and thermal Enthalpies -1143.213329 Eh
Sum of electronic and thermal Free Energies -1143.280467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8335 2.5471 2.6139 3.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1617 -104.1316 -104.1924 -12.5296 -3.3846 -8.1425

Report data Creative Commons License
This HTML file Creative Commons License