GENERAL INFO

Title: 000112186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 10 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: -1724.59051201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3726 1.4028 0.8208 2.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5903 -131.6791 -121.4083 3.7032 12.2498 1.4418

JOB |

Energies

Energy Value Units
SCF Done: -1724.59046103 Eh
Zero-point correction 0.218533 Eh
Thermal correction to Energy 0.241204 Eh
Thermal correction to Enthalpy 0.242149 Eh
Thermal correction to Gibbs Free Energy 0.165881 Eh
Sum of electronic and zero-point Energies -1724.371928 Eh
Sum of electronic and thermal Energies -1724.349257 Eh
Sum of electronic and thermal Enthalpies -1724.348312 Eh
Sum of electronic and thermal Free Energies -1724.424580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6623 -0.8781 -0.6422 2.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5850 -133.5849 -121.5304 -5.3287 -12.0027 0.2740

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