GENERAL INFO

Title: 000000668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -910.360754260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5071 -3.7623 0.2543 5.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6395 -63.3395 -68.2604 10.6118 13.2865 -2.1380

JOB |

Energies

Energy Value Units
SCF Done: -910.360751756 Eh
Zero-point correction 0.113160 Eh
Thermal correction to Energy 0.125184 Eh
Thermal correction to Enthalpy 0.126128 Eh
Thermal correction to Gibbs Free Energy 0.074619 Eh
Sum of electronic and zero-point Energies -910.247591 Eh
Sum of electronic and thermal Energies -910.235568 Eh
Sum of electronic and thermal Enthalpies -910.234624 Eh
Sum of electronic and thermal Free Energies -910.286132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7297 -2.6759 2.3341 5.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1071 -64.4866 -63.2275 3.9754 13.0869 -0.5256

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