GENERAL INFO

Title: 000117218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 N 2 O 4
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: -919.029268003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5989 -0.8149 -0.1615 1.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8061 -106.0782 -118.1961 -0.0695 -7.3522 -2.8808

JOB |

Energies

Energy Value Units
SCF Done: -919.029262071 Eh
Zero-point correction 0.363182 Eh
Thermal correction to Energy 0.386140 Eh
Thermal correction to Enthalpy 0.387084 Eh
Thermal correction to Gibbs Free Energy 0.309061 Eh
Sum of electronic and zero-point Energies -918.666080 Eh
Sum of electronic and thermal Energies -918.643122 Eh
Sum of electronic and thermal Enthalpies -918.642178 Eh
Sum of electronic and thermal Free Energies -918.720201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9955 -0.2017 -0.1333 1.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9987 -104.9068 -120.1801 0.4976 -2.8463 -5.2671

Report data Creative Commons License
This HTML file Creative Commons License