GENERAL INFO

Title: 000161368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101705
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: -1253.55086674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8693 2.8840 -0.8091 4.8932

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0255 -110.8279 -104.9890 5.3854 -1.6064 0.8933

JOB |

Energies

Energy Value Units
SCF Done: -1253.55094835 Eh
Zero-point correction 0.212104 Eh
Thermal correction to Energy 0.230175 Eh
Thermal correction to Enthalpy 0.231119 Eh
Thermal correction to Gibbs Free Energy 0.165504 Eh
Sum of electronic and zero-point Energies -1253.338845 Eh
Sum of electronic and thermal Energies -1253.320773 Eh
Sum of electronic and thermal Enthalpies -1253.319829 Eh
Sum of electronic and thermal Free Energies -1253.385444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6847 3.2140 0.2031 4.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9977 -110.9128 -104.7993 -4.5291 -1.7052 -0.0782

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