GENERAL INFO

Title: 000090529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -916.595566443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6522 2.9722 2.2787 4.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6374 -100.0550 -134.0807 8.8854 -0.6305 9.6914

JOB |

Energies

Energy Value Units
SCF Done: -916.595559210 Eh
Zero-point correction 0.319700 Eh
Thermal correction to Energy 0.340750 Eh
Thermal correction to Enthalpy 0.341694 Eh
Thermal correction to Gibbs Free Energy 0.267584 Eh
Sum of electronic and zero-point Energies -916.275859 Eh
Sum of electronic and thermal Energies -916.254809 Eh
Sum of electronic and thermal Enthalpies -916.253865 Eh
Sum of electronic and thermal Free Energies -916.327975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4454 3.7680 0.9398 4.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9898 -97.0811 -135.7713 8.6483 -3.3407 -5.5333

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