GENERAL INFO

Title: 000000105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5307
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: -984.307072597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5059 3.8850 0.0526 3.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4055 -85.5118 -61.3165 -8.0173 -0.1372 -0.2850

JOB |

Energies

Energy Value Units
SCF Done: -984.307059408 Eh
Zero-point correction 0.093266 Eh
Thermal correction to Energy 0.106042 Eh
Thermal correction to Enthalpy 0.106987 Eh
Thermal correction to Gibbs Free Energy 0.051465 Eh
Sum of electronic and zero-point Energies -984.213794 Eh
Sum of electronic and thermal Energies -984.201017 Eh
Sum of electronic and thermal Enthalpies -984.200073 Eh
Sum of electronic and thermal Free Energies -984.255594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3885 -3.8988 0.0302 3.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6949 -86.5022 -61.3144 -5.7751 0.0673 0.1509

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