GENERAL INFO

Title: 000124155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90973
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: -1253.55896400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8129 -0.7326 -0.9309 6.9151

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8465 -89.9566 -107.3143 22.0645 3.8147 7.3302

JOB |

Energies

Energy Value Units
SCF Done: -1253.55899153 Eh
Zero-point correction 0.212247 Eh
Thermal correction to Energy 0.230009 Eh
Thermal correction to Enthalpy 0.230953 Eh
Thermal correction to Gibbs Free Energy 0.165517 Eh
Sum of electronic and zero-point Energies -1253.346744 Eh
Sum of electronic and thermal Energies -1253.328982 Eh
Sum of electronic and thermal Enthalpies -1253.328038 Eh
Sum of electronic and thermal Free Energies -1253.393475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7905 1.2406 -0.4126 6.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1077 -86.4124 -109.6000 20.8439 5.4884 2.5833

Report data Creative Commons License
This HTML file Creative Commons License