GENERAL INFO

Title: 000110058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 O 5 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: -952.989009558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9087 -1.7664 1.9631 3.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1489 -88.6651 -81.0685 9.4649 15.2789 -0.6731

JOB |

Energies

Energy Value Units
SCF Done: -952.989015423 Eh
Zero-point correction 0.193969 Eh
Thermal correction to Energy 0.209439 Eh
Thermal correction to Enthalpy 0.210383 Eh
Thermal correction to Gibbs Free Energy 0.148886 Eh
Sum of electronic and zero-point Energies -952.795046 Eh
Sum of electronic and thermal Energies -952.779576 Eh
Sum of electronic and thermal Enthalpies -952.778632 Eh
Sum of electronic and thermal Free Energies -952.840129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9174 -1.4564 -2.1955 3.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3035 -79.1535 -87.7559 -17.6937 6.5286 0.4988

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