GENERAL INFO

Title: 000217620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21N3O3
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: -896.706455150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2696 -1.3554 -0.7193 1.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4300 -125.2884 -113.2285 4.3661 2.9839 -1.5932

JOB |

Energies

Energy Value Units
SCF Done: -896.706448421 Eh
Zero-point correction 0.333356 Eh
Thermal correction to Energy 0.353313 Eh
Thermal correction to Enthalpy 0.354257 Eh
Thermal correction to Gibbs Free Energy 0.282487 Eh
Sum of electronic and zero-point Energies -896.373092 Eh
Sum of electronic and thermal Energies -896.353135 Eh
Sum of electronic and thermal Enthalpies -896.352191 Eh
Sum of electronic and thermal Free Energies -896.423961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4173 -1.2723 0.7965 1.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6573 -124.6423 -113.0754 -5.3449 4.3134 2.1776

Report data Creative Commons License
This HTML file Creative Commons License