GENERAL INFO

Title: 000065762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 O 15 P 3
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: -2387.98478272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2837 -1.4923 1.7584 9.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2961 -166.2605 -162.4567 6.3392 0.7014 0.5962

JOB |

Energies

Energy Value Units
SCF Done: -2387.98463356 Eh
Zero-point correction 0.255599 Eh
Thermal correction to Energy 0.282364 Eh
Thermal correction to Enthalpy 0.283308 Eh
Thermal correction to Gibbs Free Energy 0.200437 Eh
Sum of electronic and zero-point Energies -2387.729034 Eh
Sum of electronic and thermal Energies -2387.702270 Eh
Sum of electronic and thermal Enthalpies -2387.701325 Eh
Sum of electronic and thermal Free Energies -2387.784197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8561 2.9184 -2.1385 9.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0073 -171.2906 -163.4460 -5.0425 0.9472 -0.9410

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