GENERAL INFO

Title: 000106155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 16 N 2 O 13 P 4
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: -2650.81618895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6439 -1.4948 0.2225 1.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8997 -155.7931 -187.7126 -0.2674 3.7235 -1.0562

JOB |

Energies

Energy Value Units
SCF Done: -2650.81589456 Eh
Zero-point correction 0.261869 Eh
Thermal correction to Energy 0.289814 Eh
Thermal correction to Enthalpy 0.290758 Eh
Thermal correction to Gibbs Free Energy 0.205356 Eh
Sum of electronic and zero-point Energies -2650.554025 Eh
Sum of electronic and thermal Energies -2650.526081 Eh
Sum of electronic and thermal Enthalpies -2650.525137 Eh
Sum of electronic and thermal Free Energies -2650.610539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6024 0.2686 0.2514 1.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9625 -165.3238 -188.1020 6.3484 -0.7827 2.8095

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