GENERAL INFO

Title: 000257003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO6
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: -820.157428732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2881 1.7169 1.0352 2.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9748 -92.5159 -83.4737 4.6493 -4.8523 -4.0306

JOB |

Energies

Energy Value Units
SCF Done: -820.157411846 Eh
Zero-point correction 0.261073 Eh
Thermal correction to Energy 0.278168 Eh
Thermal correction to Enthalpy 0.279113 Eh
Thermal correction to Gibbs Free Energy 0.215733 Eh
Sum of electronic and zero-point Energies -819.896339 Eh
Sum of electronic and thermal Energies -819.879243 Eh
Sum of electronic and thermal Enthalpies -819.878299 Eh
Sum of electronic and thermal Free Energies -819.941679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1309 1.6999 -1.0928 2.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0713 -91.9337 -84.6427 -5.0307 -6.2775 3.6955

Report data Creative Commons License
This HTML file Creative Commons License