GENERAL INFO

Title: 000180064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 1 O 9 P 1
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: -1464.68839771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3215 4.3506 1.6900 5.7286

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2934 -137.1329 -137.6850 11.5228 -17.4162 7.2015

JOB |

Energies

Energy Value Units
SCF Done: -1464.68833685 Eh
Zero-point correction 0.318595 Eh
Thermal correction to Energy 0.343178 Eh
Thermal correction to Enthalpy 0.344122 Eh
Thermal correction to Gibbs Free Energy 0.263007 Eh
Sum of electronic and zero-point Energies -1464.369742 Eh
Sum of electronic and thermal Energies -1464.345159 Eh
Sum of electronic and thermal Enthalpies -1464.344215 Eh
Sum of electronic and thermal Free Energies -1464.425330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6837 -4.7573 -1.7259 5.7282

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5153 -134.6580 -138.9189 -13.9247 16.6941 6.1689

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