GENERAL INFO

Title: 000151938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 O 7 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: -984.305125502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3581 -1.5288 -0.7939 1.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9502 -83.5604 -67.3110 0.2551 -0.2807 -3.7805

JOB |

Energies

Energy Value Units
SCF Done: -984.305140925 Eh
Zero-point correction 0.093561 Eh
Thermal correction to Energy 0.106901 Eh
Thermal correction to Enthalpy 0.107845 Eh
Thermal correction to Gibbs Free Energy 0.051440 Eh
Sum of electronic and zero-point Energies -984.211580 Eh
Sum of electronic and thermal Energies -984.198240 Eh
Sum of electronic and thermal Enthalpies -984.197296 Eh
Sum of electronic and thermal Free Energies -984.253701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5308 -1.4907 0.7700 1.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5132 -83.2721 -67.3331 -3.2472 0.8179 3.7100

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