GENERAL INFO

Title: 000146130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 2 O 12 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: -2503.85521565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6510 -3.4763 -1.2190 5.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.3472 -194.9998 -190.3772 32.4894 1.8730 6.0958

JOB |

Energies

Energy Value Units
SCF Done: -2503.85498792 Eh
Zero-point correction 0.356035 Eh
Thermal correction to Energy 0.388881 Eh
Thermal correction to Enthalpy 0.389825 Eh
Thermal correction to Gibbs Free Energy 0.288277 Eh
Sum of electronic and zero-point Energies -2503.498953 Eh
Sum of electronic and thermal Energies -2503.466107 Eh
Sum of electronic and thermal Enthalpies -2503.465162 Eh
Sum of electronic and thermal Free Energies -2503.566711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5984 1.7188 3.3160 5.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8567 -187.0524 -193.5952 -22.3947 -23.0275 1.6451

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