GENERAL INFO

Title: 000001699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 3 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: -1044.88562513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6928 -0.5743 1.2339 3.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6882 -124.4094 -108.8050 -6.2357 -1.0999 0.1531

JOB |

Energies

Energy Value Units
SCF Done: -1044.88563841 Eh
Zero-point correction 0.310867 Eh
Thermal correction to Energy 0.333279 Eh
Thermal correction to Enthalpy 0.334223 Eh
Thermal correction to Gibbs Free Energy 0.257842 Eh
Sum of electronic and zero-point Energies -1044.574771 Eh
Sum of electronic and thermal Energies -1044.552359 Eh
Sum of electronic and thermal Enthalpies -1044.551415 Eh
Sum of electronic and thermal Free Energies -1044.627797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7994 0.0581 -1.0239 3.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9829 -123.0405 -109.2186 4.5910 2.3723 0.8342

Report data Creative Commons License
This HTML file Creative Commons License