GENERAL INFO

Title: 000124042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -741.669304144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7768 -3.4061 -0.4000 5.8804

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0795 -73.6806 -82.6916 4.7450 4.3965 -1.2258

JOB |

Energies

Energy Value Units
SCF Done: -741.669299234 Eh
Zero-point correction 0.206710 Eh
Thermal correction to Energy 0.220619 Eh
Thermal correction to Enthalpy 0.221563 Eh
Thermal correction to Gibbs Free Energy 0.165952 Eh
Sum of electronic and zero-point Energies -741.462589 Eh
Sum of electronic and thermal Energies -741.448681 Eh
Sum of electronic and thermal Enthalpies -741.447736 Eh
Sum of electronic and thermal Free Energies -741.503347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2285 -2.5406 0.8870 5.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9634 -77.4976 -79.1275 -5.8530 4.6879 2.1649

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