GENERAL INFO

Title: 000236028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O4
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: -876.144348141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0069 1.3832 -0.0115 1.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0107 -90.9590 -113.7433 -0.2537 -25.3804 -0.1886

JOB |

Energies

Energy Value Units
SCF Done: -876.144352413 Eh
Zero-point correction 0.263040 Eh
Thermal correction to Energy 0.283731 Eh
Thermal correction to Enthalpy 0.284676 Eh
Thermal correction to Gibbs Free Energy 0.214339 Eh
Sum of electronic and zero-point Energies -875.881312 Eh
Sum of electronic and thermal Energies -875.860621 Eh
Sum of electronic and thermal Enthalpies -875.859677 Eh
Sum of electronic and thermal Free Energies -875.930014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0043 -1.3832 -0.0045 1.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8868 -90.8689 -113.8687 -0.0361 25.4281 0.0292

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