GENERAL INFO

Title: 000015455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 O 6 P 2
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: -1488.81921708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1328 -0.3777 -3.6674 3.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5710 -123.0858 -120.2120 -4.3791 1.4000 0.1363

JOB |

Energies

Energy Value Units
SCF Done: -1488.81923980 Eh
Zero-point correction 0.314026 Eh
Thermal correction to Energy 0.338494 Eh
Thermal correction to Enthalpy 0.339438 Eh
Thermal correction to Gibbs Free Energy 0.255653 Eh
Sum of electronic and zero-point Energies -1488.505214 Eh
Sum of electronic and thermal Energies -1488.480746 Eh
Sum of electronic and thermal Enthalpies -1488.479802 Eh
Sum of electronic and thermal Free Energies -1488.563587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0163 -0.4062 3.6673 3.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3286 -121.2873 -122.0667 8.4192 0.9338 0.0353

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