GENERAL INFO

Title: 000000059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -985.532659144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3449 -0.1544 1.5772 2.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3020 -70.0282 -73.0884 -14.4254 5.8310 4.8123

JOB |

Energies

Energy Value Units
SCF Done: -985.532607964 Eh
Zero-point correction 0.118816 Eh
Thermal correction to Energy 0.131649 Eh
Thermal correction to Enthalpy 0.132593 Eh
Thermal correction to Gibbs Free Energy 0.079305 Eh
Sum of electronic and zero-point Energies -985.413792 Eh
Sum of electronic and thermal Energies -985.400959 Eh
Sum of electronic and thermal Enthalpies -985.400015 Eh
Sum of electronic and thermal Free Energies -985.453303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5134 -0.4125 -1.2348 2.8306

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7612 -68.6078 -74.1556 10.6789 -11.6635 1.6948

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