GENERAL INFO

Title: 000258332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N3O
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: -745.269077571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6442 3.5569 -0.8010 3.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2200 -92.3037 -107.9771 -24.1283 5.5083 0.2417

JOB |

Energies

Energy Value Units
SCF Done: -745.269054469 Eh
Zero-point correction 0.305196 Eh
Thermal correction to Energy 0.321533 Eh
Thermal correction to Enthalpy 0.322477 Eh
Thermal correction to Gibbs Free Energy 0.258965 Eh
Sum of electronic and zero-point Energies -744.963858 Eh
Sum of electronic and thermal Energies -744.947522 Eh
Sum of electronic and thermal Enthalpies -744.946578 Eh
Sum of electronic and thermal Free Energies -745.010090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6517 -3.5942 0.5931 3.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6864 -92.6156 -107.6726 23.8963 -3.9708 0.6695

Report data Creative Commons License
This HTML file Creative Commons License