GENERAL INFO

Title: 000223949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO5
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: -899.674362093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1904 0.7886 1.0144 1.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4119 -104.9755 -112.4560 9.1571 3.9869 -8.1749

JOB |

Energies

Energy Value Units
SCF Done: -899.674353406 Eh
Zero-point correction 0.322101 Eh
Thermal correction to Energy 0.343825 Eh
Thermal correction to Enthalpy 0.344769 Eh
Thermal correction to Gibbs Free Energy 0.269221 Eh
Sum of electronic and zero-point Energies -899.352252 Eh
Sum of electronic and thermal Energies -899.330528 Eh
Sum of electronic and thermal Enthalpies -899.329584 Eh
Sum of electronic and thermal Free Energies -899.405132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2365 0.8687 0.8861 1.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3173 -106.2153 -111.1734 9.4212 4.8435 -7.7607

Report data Creative Commons License
This HTML file Creative Commons License