GENERAL INFO

Title: 000092164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60215
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: -818.948044132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1397 -2.7041 -2.9697 6.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7084 -96.7682 -93.7154 3.9048 -13.5822 4.8195

JOB |

Energies

Energy Value Units
SCF Done: -818.948045638 Eh
Zero-point correction 0.237317 Eh
Thermal correction to Energy 0.254862 Eh
Thermal correction to Enthalpy 0.255806 Eh
Thermal correction to Gibbs Free Energy 0.190175 Eh
Sum of electronic and zero-point Energies -818.710729 Eh
Sum of electronic and thermal Energies -818.693184 Eh
Sum of electronic and thermal Enthalpies -818.692239 Eh
Sum of electronic and thermal Free Energies -818.757871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0358 -3.4853 -2.2450 6.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9168 -94.6445 -96.5902 0.1002 -14.4633 4.3949

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