GENERAL INFO

Title: 000000695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1099.44528962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3965 -0.4732 1.5660 3.7699

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4975 -100.1429 -99.9930 8.1513 18.2562 -1.8062

JOB |

Energies

Energy Value Units
SCF Done: -1099.44522815 Eh
Zero-point correction 0.137354 Eh
Thermal correction to Energy 0.151374 Eh
Thermal correction to Enthalpy 0.152318 Eh
Thermal correction to Gibbs Free Energy 0.095985 Eh
Sum of electronic and zero-point Energies -1099.307874 Eh
Sum of electronic and thermal Energies -1099.293854 Eh
Sum of electronic and thermal Enthalpies -1099.292910 Eh
Sum of electronic and thermal Free Energies -1099.349243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7799 -0.9295 -1.5339 2.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3377 -100.5671 -96.1012 -10.6240 12.8523 -0.0484

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