GENERAL INFO

Title: 000267544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O4
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: -877.281339102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6718 -3.6244 -3.8245 5.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1234 -109.5889 -105.7474 11.4661 6.5569 -3.6501

JOB |

Energies

Energy Value Units
SCF Done: -877.281339112 Eh
Zero-point correction 0.288007 Eh
Thermal correction to Energy 0.308714 Eh
Thermal correction to Enthalpy 0.309658 Eh
Thermal correction to Gibbs Free Energy 0.237812 Eh
Sum of electronic and zero-point Energies -876.993332 Eh
Sum of electronic and thermal Energies -876.972625 Eh
Sum of electronic and thermal Enthalpies -876.971681 Eh
Sum of electronic and thermal Free Energies -877.043527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8447 3.3886 3.9583 5.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6866 -109.2868 -106.2835 -11.6494 -7.5967 -3.9349

Report data Creative Commons License
This HTML file Creative Commons License