GENERAL INFO

Title: 000083134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51991
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: -820.143264931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6574 1.8102 -1.3042 4.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0026 -93.5636 -95.4099 17.7862 0.4203 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -820.143249033 Eh
Zero-point correction 0.260938 Eh
Thermal correction to Energy 0.278455 Eh
Thermal correction to Enthalpy 0.279399 Eh
Thermal correction to Gibbs Free Energy 0.214935 Eh
Sum of electronic and zero-point Energies -819.882311 Eh
Sum of electronic and thermal Energies -819.864794 Eh
Sum of electronic and thermal Enthalpies -819.863850 Eh
Sum of electronic and thermal Free Energies -819.928314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5594 2.0831 1.1597 4.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7887 -92.2270 -95.2832 -17.1433 1.7255 -0.1684

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