GENERAL INFO

Title: 000133030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 O 6 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: -987.677255820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9398 -5.9444 -2.0237 7.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2930 -76.4943 -86.0433 -11.4981 6.0326 -1.8521

JOB |

Energies

Energy Value Units
SCF Done: -987.677285951 Eh
Zero-point correction 0.145833 Eh
Thermal correction to Energy 0.160262 Eh
Thermal correction to Enthalpy 0.161207 Eh
Thermal correction to Gibbs Free Energy 0.102712 Eh
Sum of electronic and zero-point Energies -987.531453 Eh
Sum of electronic and thermal Energies -987.517023 Eh
Sum of electronic and thermal Enthalpies -987.516079 Eh
Sum of electronic and thermal Free Energies -987.574574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0535 1.1255 5.0910 7.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7468 -84.9492 -75.9495 8.2123 -9.4283 -4.0168

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