GENERAL INFO

Title: 000000481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 O 9 P 1
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: -1253.53934661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0665 2.1683 0.4880 7.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6544 -104.2776 -101.5821 -17.2006 20.4506 0.4331

JOB |

Energies

Energy Value Units
SCF Done: -1253.53928399 Eh
Zero-point correction 0.209323 Eh
Thermal correction to Energy 0.228657 Eh
Thermal correction to Enthalpy 0.229601 Eh
Thermal correction to Gibbs Free Energy 0.160126 Eh
Sum of electronic and zero-point Energies -1253.329961 Eh
Sum of electronic and thermal Energies -1253.310627 Eh
Sum of electronic and thermal Enthalpies -1253.309683 Eh
Sum of electronic and thermal Free Energies -1253.379158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1904 1.0273 1.4555 7.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5286 -102.7695 -101.6761 -11.7319 21.7036 1.1477

Report data Creative Commons License
This HTML file Creative Commons License