GENERAL INFO

Title: 000257856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23N3O2
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: -936.923872064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1495 -0.5571 0.3444 6.1843

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9514 -122.1685 -126.4787 -14.6501 7.8896 -4.5243

JOB |

Energies

Energy Value Units
SCF Done: -936.923854808 Eh
Zero-point correction 0.364562 Eh
Thermal correction to Energy 0.387811 Eh
Thermal correction to Enthalpy 0.388755 Eh
Thermal correction to Gibbs Free Energy 0.306811 Eh
Sum of electronic and zero-point Energies -936.559292 Eh
Sum of electronic and thermal Energies -936.536044 Eh
Sum of electronic and thermal Enthalpies -936.535100 Eh
Sum of electronic and thermal Free Energies -936.617044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1471 0.6664 -0.1416 6.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2859 -120.3857 -128.5132 16.8326 -2.6117 -2.7760

Report data Creative Commons License
This HTML file Creative Commons License