GENERAL INFO

Title: 000130872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75445
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: -1253.52936933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6249 -2.4541 0.9099 7.1232

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7310 -99.4714 -110.6664 -12.3117 -0.4520 -3.7439

JOB |

Energies

Energy Value Units
SCF Done: -1253.52934239 Eh
Zero-point correction 0.207560 Eh
Thermal correction to Energy 0.226957 Eh
Thermal correction to Enthalpy 0.227902 Eh
Thermal correction to Gibbs Free Energy 0.158608 Eh
Sum of electronic and zero-point Energies -1253.321783 Eh
Sum of electronic and thermal Energies -1253.302385 Eh
Sum of electronic and thermal Enthalpies -1253.301441 Eh
Sum of electronic and thermal Free Energies -1253.370734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8545 1.3870 -1.3541 7.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9800 -101.9051 -111.0537 10.3134 -2.6705 -3.9732

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