GENERAL INFO

Title: 000086795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 27 N 1 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: -1622.58242997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5331 1.0843 2.7582 3.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8507 -151.7644 -129.4558 -7.5301 -0.5229 4.6491

JOB |

Energies

Energy Value Units
SCF Done: -1622.58245529 Eh
Zero-point correction 0.384636 Eh
Thermal correction to Energy 0.413834 Eh
Thermal correction to Enthalpy 0.414779 Eh
Thermal correction to Gibbs Free Energy 0.319736 Eh
Sum of electronic and zero-point Energies -1622.197820 Eh
Sum of electronic and thermal Energies -1622.168621 Eh
Sum of electronic and thermal Enthalpies -1622.167677 Eh
Sum of electronic and thermal Free Energies -1622.262719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0427 -2.9886 0.3691 3.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1219 -128.2850 -141.3861 -7.2553 -15.3999 -3.1086

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