GENERAL INFO

Title: 000256052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O2
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: -819.106992599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0097 -0.4195 4.2438 6.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6964 -106.4029 -115.6267 3.8026 13.6800 2.9919

JOB |

Energies

Energy Value Units
SCF Done: -819.107004807 Eh
Zero-point correction 0.285885 Eh
Thermal correction to Energy 0.302103 Eh
Thermal correction to Enthalpy 0.303047 Eh
Thermal correction to Gibbs Free Energy 0.240231 Eh
Sum of electronic and zero-point Energies -818.821119 Eh
Sum of electronic and thermal Energies -818.804902 Eh
Sum of electronic and thermal Enthalpies -818.803958 Eh
Sum of electronic and thermal Free Energies -818.866774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4575 3.6742 -0.0006 6.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6051 -110.8069 -106.8633 -15.3611 -3.8911 1.2441

Report data Creative Commons License
This HTML file Creative Commons License