GENERAL INFO

Title: 000219008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H18O13P4
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: -2580.57383279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8270 -0.4770 -0.7132 1.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.5368 -154.9710 -155.2496 -5.6652 2.3874 1.7829

JOB |

Energies

Energy Value Units
SCF Done: -2580.57359674 Eh
Zero-point correction 0.277519 Eh
Thermal correction to Energy 0.310576 Eh
Thermal correction to Enthalpy 0.311521 Eh
Thermal correction to Gibbs Free Energy 0.209094 Eh
Sum of electronic and zero-point Energies -2580.296078 Eh
Sum of electronic and thermal Energies -2580.263020 Eh
Sum of electronic and thermal Enthalpies -2580.262076 Eh
Sum of electronic and thermal Free Energies -2580.364502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9124 0.4621 0.6110 1.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2583 -154.4742 -155.4334 5.4411 5.1587 1.3869

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