GENERAL INFO

Title: 000268414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164433
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: -877.253472229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6735 -1.5335 -0.7786 5.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3222 -107.1113 -114.6666 20.2983 4.0798 10.1638

JOB |

Energies

Energy Value Units
SCF Done: -877.253424979 Eh
Zero-point correction 0.290731 Eh
Thermal correction to Energy 0.310065 Eh
Thermal correction to Enthalpy 0.311009 Eh
Thermal correction to Gibbs Free Energy 0.241160 Eh
Sum of electronic and zero-point Energies -876.962694 Eh
Sum of electronic and thermal Energies -876.943360 Eh
Sum of electronic and thermal Enthalpies -876.942416 Eh
Sum of electronic and thermal Free Energies -877.012265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7175 -1.3753 0.7552 5.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2861 -109.5477 -111.5116 -19.4475 5.7552 -11.5623

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