GENERAL INFO

Title: 000123732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 O 8 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: -1139.14931342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2208 0.9781 -1.1663 2.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5550 -102.0058 -90.5386 7.2557 -13.2929 3.0500

JOB |

Energies

Energy Value Units
SCF Done: -1139.14934880 Eh
Zero-point correction 0.179044 Eh
Thermal correction to Energy 0.194378 Eh
Thermal correction to Enthalpy 0.195322 Eh
Thermal correction to Gibbs Free Energy 0.136683 Eh
Sum of electronic and zero-point Energies -1138.970305 Eh
Sum of electronic and thermal Energies -1138.954971 Eh
Sum of electronic and thermal Enthalpies -1138.954027 Eh
Sum of electronic and thermal Free Energies -1139.012666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7019 1.5918 1.3475 2.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0346 -101.7841 -92.7005 5.9240 -10.1936 -8.3075

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