GENERAL INFO

Title: 000058010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 3
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: -841.459521648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3859 -3.0595 -1.1678 5.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2577 -98.4062 -111.3887 -1.2694 -0.2686 0.1406

JOB |

Energies

Energy Value Units
SCF Done: -841.459515976 Eh
Zero-point correction 0.314698 Eh
Thermal correction to Energy 0.334918 Eh
Thermal correction to Enthalpy 0.335862 Eh
Thermal correction to Gibbs Free Energy 0.263537 Eh
Sum of electronic and zero-point Energies -841.144818 Eh
Sum of electronic and thermal Energies -841.124598 Eh
Sum of electronic and thermal Enthalpies -841.123654 Eh
Sum of electronic and thermal Free Energies -841.195979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0071 -3.6198 0.8928 5.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0572 -97.2596 -111.7495 -3.6468 -2.2107 1.3577

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