GENERAL INFO

Title: 000165206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -820.136216462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4398 -4.6427 2.5640 6.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9935 -95.6109 -86.1746 -1.8268 9.0400 -6.3046

JOB |

Energies

Energy Value Units
SCF Done: -820.136235868 Eh
Zero-point correction 0.259905 Eh
Thermal correction to Energy 0.278144 Eh
Thermal correction to Enthalpy 0.279088 Eh
Thermal correction to Gibbs Free Energy 0.212286 Eh
Sum of electronic and zero-point Energies -819.876331 Eh
Sum of electronic and thermal Energies -819.858092 Eh
Sum of electronic and thermal Enthalpies -819.857148 Eh
Sum of electronic and thermal Free Energies -819.923950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9943 6.0838 1.3643 6.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7265 -86.5243 -98.7358 2.6624 -1.3601 -2.3295

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