GENERAL INFO

Title: 000005958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3955
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: -1253.54560338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0300 -5.1042 0.2634 7.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2512 -111.7609 -98.2184 7.6896 -10.3214 5.9181

JOB |

Energies

Energy Value Units
SCF Done: -1253.54556659 Eh
Zero-point correction 0.211312 Eh
Thermal correction to Energy 0.228462 Eh
Thermal correction to Enthalpy 0.229406 Eh
Thermal correction to Gibbs Free Energy 0.167311 Eh
Sum of electronic and zero-point Energies -1253.334255 Eh
Sum of electronic and thermal Energies -1253.317105 Eh
Sum of electronic and thermal Enthalpies -1253.316161 Eh
Sum of electronic and thermal Free Energies -1253.378256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2909 -4.5790 1.3913 7.9043

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2968 -107.9877 -101.3865 3.5082 -11.5980 7.7238

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