GENERAL INFO

Title: 000035717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 6
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: -818.952444085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6946 -5.6979 1.8721 6.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2407 -98.6192 -91.8511 -8.9417 2.7054 3.2605

JOB |

Energies

Energy Value Units
SCF Done: -818.952429294 Eh
Zero-point correction 0.239507 Eh
Thermal correction to Energy 0.255697 Eh
Thermal correction to Enthalpy 0.256642 Eh
Thermal correction to Gibbs Free Energy 0.195800 Eh
Sum of electronic and zero-point Energies -818.712922 Eh
Sum of electronic and thermal Energies -818.696732 Eh
Sum of electronic and thermal Enthalpies -818.695788 Eh
Sum of electronic and thermal Free Energies -818.756630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9478 5.8257 -1.2718 6.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3703 -97.2790 -91.7066 10.7555 -0.1962 3.9794

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