GENERAL INFO

Title: 000284891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H13O5P
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: -914.867469765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4964 -0.0526 3.3847 3.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2762 -74.1871 -72.5646 4.4804 -0.7955 3.1484

JOB |

Energies

Energy Value Units
SCF Done: -914.867380530 Eh
Zero-point correction 0.187920 Eh
Thermal correction to Energy 0.203243 Eh
Thermal correction to Enthalpy 0.204188 Eh
Thermal correction to Gibbs Free Energy 0.144086 Eh
Sum of electronic and zero-point Energies -914.679460 Eh
Sum of electronic and thermal Energies -914.664137 Eh
Sum of electronic and thermal Enthalpies -914.663193 Eh
Sum of electronic and thermal Free Energies -914.723295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4943 2.4783 -2.3070 3.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3003 -71.3051 -77.3420 -2.4439 -3.9815 0.5312

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