GENERAL INFO

Title: 000023222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 3 O 2
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: -781.216157004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2949 0.9777 6.6145 6.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0983 -92.4787 -101.4754 13.5575 21.2521 2.7307

JOB |

Energies

Energy Value Units
SCF Done: -781.216096091 Eh
Zero-point correction 0.279929 Eh
Thermal correction to Energy 0.297443 Eh
Thermal correction to Enthalpy 0.298388 Eh
Thermal correction to Gibbs Free Energy 0.230172 Eh
Sum of electronic and zero-point Energies -780.936167 Eh
Sum of electronic and thermal Energies -780.918653 Eh
Sum of electronic and thermal Enthalpies -780.917708 Eh
Sum of electronic and thermal Free Energies -780.985924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1227 0.3635 -6.6820 6.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1654 -93.9401 -102.1325 -11.5558 21.9993 -2.2339

Report data Creative Commons License
This HTML file Creative Commons License