GENERAL INFO

Title: 000238898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2
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: -613.593396543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7816 1.4793 0.2573 2.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2997 -82.0825 -91.6519 -1.0784 -0.0196 2.3015

JOB |

Energies

Energy Value Units
SCF Done: -613.593401822 Eh
Zero-point correction 0.260002 Eh
Thermal correction to Energy 0.273560 Eh
Thermal correction to Enthalpy 0.274504 Eh
Thermal correction to Gibbs Free Energy 0.217730 Eh
Sum of electronic and zero-point Energies -613.333400 Eh
Sum of electronic and thermal Energies -613.319842 Eh
Sum of electronic and thermal Enthalpies -613.318898 Eh
Sum of electronic and thermal Free Energies -613.375672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7835 -1.4972 0.0811 2.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6962 -81.5856 -92.1772 1.2328 -0.2599 -0.0473

Report data Creative Commons License
This HTML file Creative Commons License