GENERAL INFO

Title: 000191367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 O 9 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: -1644.83965437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2204 -0.8056 1.7511 2.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2015 -150.7943 -180.3559 -8.9890 -13.2322 3.3128

JOB |

Energies

Energy Value Units
SCF Done: -1644.83956430 Eh
Zero-point correction 0.466796 Eh
Thermal correction to Energy 0.498543 Eh
Thermal correction to Enthalpy 0.499487 Eh
Thermal correction to Gibbs Free Energy 0.402056 Eh
Sum of electronic and zero-point Energies -1644.372768 Eh
Sum of electronic and thermal Energies -1644.341021 Eh
Sum of electronic and thermal Enthalpies -1644.340077 Eh
Sum of electronic and thermal Free Energies -1644.437508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2352 1.5238 -1.1515 2.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9188 -159.4454 -173.2785 2.8220 15.2916 13.5686

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